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

C46H46F2N2O7 — CID 165077354

IUPAC(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-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)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H30FNO4.C19H16FNO3/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;20-15-6-3-13(4-7-15)19(24)21-17-9-5-14-11-12(1-8-16(14)17)2-10-18(22)23/h8-11,13-16,18,25H,2-7,12,17H2,1H3,(H,29,32);1-4,6-8,10-11,17H,5,9H2,(H,21,24)(H,22,23)/b15-8+;10-2+
InChIKeyUNMFHCXDWULGOP-QPGCVTMISA-N
MW776.88 g/mol
LogP8.68
Rot. Bonds15

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

(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate (PubChem CID 165077354) has the molecular formula C46H46F2N2O7 and a molecular weight of 776.88 g/mol. Its IUPAC name is (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-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)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate
PubChem CID165077354
Molecular FormulaC46H46F2N2O7
Molecular Weight776.88 g/mol
Exact Mass776.33
IUPAC Name(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-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)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H30FNO4.C19H16FNO3/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;20-15-6-3-13(4-7-15)19(24)21-17-9-5-14-11-12(1-8-16(14)17)2-10-18(22)23/h8-11,13-16,18,25H,2-7,12,17H2,1H3,(H,29,32);1-4,6-8,10-11,17H,5,9H2,(H,21,24)(H,22,23)/b15-8+;10-2+
InChIKeyUNMFHCXDWULGOP-QPGCVTMISA-N
XLogP8.68
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.88
LogP ≤ 58.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-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
4-[(E)-[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid
CID 57563352
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]benzamide
CID 58866068
(1R)-6-fluoro-1-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66829240
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]benzamide
CID 69298719
4-[[3-[2-[(4-Benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid
CID 76567019
2-[4-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-8-yl]methyl]phenyl]benzoic acid
CID 123923468
2-[4-fluoro-3-[[7-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]benzoic acid
CID 126499523
6-[3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid
CID 155168417
methyl 6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoate
CID 155181440
6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid
CID 155181441
(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155181471

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-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)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate (CID 165077354) is (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-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)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-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)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-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)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate?
The InChIKey is UNMFHCXDWULGOP-QPGCVTMISA-N. The full InChI is InChI=1S/C27H30FNO4.C19H16FNO3/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;20-15-6-3-13(4-7-15)19(24)21-17-9-5-14-11-12(1-8-16(14)17)2-10-18(22)23/h8-11,13-16,18,25H,2-7,12,17H2,1H3,(H,29,32);1-4,6-8,10-11,17H,5,9H2,(H,21,24)(H,22,23)/b15-8+;10-2+.
What are the key properties of (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate?
(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-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 776.88 g/mol, XLogP of 8.68, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-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 165077354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).