(E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid

C29H31FN2O3 — CID 126643532

IUPAC(E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid
SMILESCN(C)c1ccc2cccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)O)c3)c2c1F
InChIInChI=1S/C29H31FN2O3/c1-31(2)25-16-15-21-11-7-12-23(27(21)28(25)30)19-32(29(35)22-9-4-3-5-10-22)24-13-6-8-20(18-24)14-17-26(33)34/h6-8,11-18,22H,3-5,9-10,19H2,1-2H3,(H,33,34)/b17-14+
InChIKeyXNEKXOSGOFRHFL-SAPNQHFASA-N
MW474.58 g/mol
LogP6.26
Rot. Bonds7

About (E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 126643532) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is (E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid
PubChem CID126643532
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Name(E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid
SMILESCN(C)c1ccc2cccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)O)c3)c2c1F
InChIInChI=1S/C29H31FN2O3/c1-31(2)25-16-15-21-11-7-12-23(27(21)28(25)30)19-32(29(35)22-9-4-3-5-10-22)24-13-6-8-20(18-24)14-17-26(33)34/h6-8,11-18,22H,3-5,9-10,19H2,1-2H3,(H,33,34)/b17-14+
InChIKeyXNEKXOSGOFRHFL-SAPNQHFASA-N
XLogP6.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 118367878
(E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide
CID 158927064
3-[3-[cyclohexanecarbonyl-[[4-(2-fluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 126696973
(E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367846
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 140902107
(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 145278110
(E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367947
(E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 118367665
(E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 118367863
2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310315
3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 163876107
methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 59205472

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid (CID 126643532) is (E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid is CN(C)c1ccc2cccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)O)c3)c2c1F.
What is the InChIKey of (E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is XNEKXOSGOFRHFL-SAPNQHFASA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-31(2)25-16-15-21-11-7-12-23(27(21)28(25)30)19-32(29(35)22-9-4-3-5-10-22)24-13-6-8-20(18-24)14-17-26(33)34/h6-8,11-18,22H,3-5,9-10,19H2,1-2H3,(H,33,34)/b17-14+.
What are the key properties of (E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 474.58 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 126643532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).