(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate

C53H58F2N2O8 — CID 164956360

IUPAC(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate
SMILESCOC(=O)CCCCCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.O=C(O)CCCCCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H30FNO4.C26H28FNO4/c1-33-26(31)7-5-3-2-4-6-23(30)15-8-19-9-16-24-21(18-19)12-17-25(24)29-27(32)20-10-13-22(28)14-11-20;27-21-12-9-19(10-13-21)26(32)28-24-16-11-20-17-18(8-15-23(20)24)7-14-22(29)5-3-1-2-4-6-25(30)31/h8-11,13-16,18,25H,2-7,12,17H2,1H3,(H,29,32);7-10,12-15,17,24H,1-6,11,16H2,(H,28,32)(H,30,31)/b15-8+;14-7+
InChIKeyBFMRZKBYRCFXLM-OPJZRVSJSA-N
MW889.05 g/mol
LogP10.59
Rot. Bonds22

About (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate

(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate (PubChem CID 164956360) has the molecular formula C53H58F2N2O8 and a molecular weight of 889.05 g/mol. Its IUPAC name is (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate.

Molecular Properties

Compound Name(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate
PubChem CID164956360
Molecular FormulaC53H58F2N2O8
Molecular Weight889.05 g/mol
Exact Mass888.42
IUPAC Name(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate
SMILESCOC(=O)CCCCCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.O=C(O)CCCCCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H30FNO4.C26H28FNO4/c1-33-26(31)7-5-3-2-4-6-23(30)15-8-19-9-16-24-21(18-19)12-17-25(24)29-27(32)20-10-13-22(28)14-11-20;27-21-12-9-19(10-13-21)26(32)28-24-16-11-20-17-18(8-15-23(20)24)7-14-22(29)5-3-1-2-4-6-25(30)31/h8-11,13-16,18,25H,2-7,12,17H2,1H3,(H,29,32);7-10,12-15,17,24H,1-6,11,16H2,(H,28,32)(H,30,31)/b15-8+;14-7+
InChIKeyBFMRZKBYRCFXLM-OPJZRVSJSA-N
XLogP10.59
TPSA155.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.05
LogP ≤ 510.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate with MolForge

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Related Compounds

N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527692
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide
CID 11226860
(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 20640050
3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 21084907
3-(2-bicyclo[2.2.1]heptanyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 57487554
3-(2-bicyclo[2.2.1]heptanyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 57512059
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802679
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]benzamide
CID 58866068
N1-((1S,2R)-1-(3,5-difluorobenzyl)-3-[(1R)-2,3-dihydro-1H-inden-1-ylamino]-2-hydroxypropyl}-5-methyl-N3,N3-dipropylisophthalamide
CID 68608476
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide
CID 69296219
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]benzamide
CID 69298719
3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 69427916

Frequently Asked Questions

What is the IUPAC name of (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate?
The IUPAC name of (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate (CID 164956360) is (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate.
What is the SMILES notation for (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate?
The canonical SMILES for (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate is COC(=O)CCCCCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.O=C(O)CCCCCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate?
The InChIKey is BFMRZKBYRCFXLM-OPJZRVSJSA-N. The full InChI is InChI=1S/C27H30FNO4.C26H28FNO4/c1-33-26(31)7-5-3-2-4-6-23(30)15-8-19-9-16-24-21(18-19)12-17-25(24)29-27(32)20-10-13-22(28)14-11-20;27-21-12-9-19(10-13-21)26(32)28-24-16-11-20-17-18(8-15-23(20)24)7-14-22(29)5-3-1-2-4-6-25(30)31/h8-11,13-16,18,25H,2-7,12,17H2,1H3,(H,29,32);7-10,12-15,17,24H,1-6,11,16H2,(H,28,32)(H,30,31)/b15-8+;14-7+.
What are the key properties of (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate?
(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate has a molecular weight of 889.05 g/mol, XLogP of 10.59, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate is sourced from PubChem (CID 164956360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).