4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid

C23H23NO3 — CID 72598603

IUPAC4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid
SMILESCC(=CC(=O)Nc1ccc(C(=O)O)cc1)C=C1CCCCc2ccccc21
InChIInChI=1S/C23H23NO3/c1-16(14-19-8-3-2-6-17-7-4-5-9-21(17)19)15-22(25)24-20-12-10-18(11-13-20)23(26)27/h4-5,7,9-15H,2-3,6,8H2,1H3,(H,24,25)(H,26,27)
InChIKeySDOWTRDTZZPVGA-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.08
Rot. Bonds4

About 4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid

4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid (PubChem CID 72598603) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid
PubChem CID72598603
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid
SMILESCC(=CC(=O)Nc1ccc(C(=O)O)cc1)C=C1CCCCc2ccccc21
InChIInChI=1S/C23H23NO3/c1-16(14-19-8-3-2-6-17-7-4-5-9-21(17)19)15-22(25)24-20-12-10-18(11-13-20)23(26)27/h4-5,7,9-15H,2-3,6,8H2,1H3,(H,24,25)(H,26,27)
InChIKeySDOWTRDTZZPVGA-UHFFFAOYSA-N
XLogP5.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

(2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid
CID 161367008
(1E)-1-(3,4-dihydro-2H-naphthalen-1-ylidene)propan-2-one
CID 142003176
4-[(2E)-2-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinyl]benzoic acid
CID 9013002
2-(7-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)-N-phenylacetamide
CID 54411867
4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid
CID 70501127
(E)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylbut-2-enamide
CID 110312545
4-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoic acid
CID 18876241
4-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]benzoic acid
CID 28866702
(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)-N-methoxy-N-methylacetamide
CID 89186120
(Z)-4-anilino-2-methyl-4-oxobut-2-enethioic S-acid
CID 88841079
4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid
CID 70559169
N-[4-[[(6R)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl]sulfanyl]phenyl]acetamide
CID 95187812

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid (CID 72598603) is 4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid is CC(=CC(=O)Nc1ccc(C(=O)O)cc1)C=C1CCCCc2ccccc21.
What is the InChIKey of 4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid?
The InChIKey is SDOWTRDTZZPVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-16(14-19-8-3-2-6-17-7-4-5-9-21(17)19)15-22(25)24-20-12-10-18(11-13-20)23(26)27/h4-5,7,9-15H,2-3,6,8H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid?
4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid has a molecular weight of 361.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 72598603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).