3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid

C21H17NO3 — CID 126186117

IUPAC3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1N/C=C/C(=O)c1cccc2ccccc12
InChIInChI=1S/C21H17NO3/c1-14-13-16(21(24)25)9-10-19(14)22-12-11-20(23)18-8-4-6-15-5-2-3-7-17(15)18/h2-13,22H,1H3,(H,24,25)/b12-11+
InChIKeyOILVCBBDZHNLCA-VAWYXSNFSA-N
MW331.37 g/mol
LogP4.65
Rot. Bonds5

About 3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid

3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 126186117) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID126186117
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1N/C=C/C(=O)c1cccc2ccccc12
InChIInChI=1S/C21H17NO3/c1-14-13-16(21(24)25)9-10-19(14)22-12-11-20(23)18-8-4-6-15-5-2-3-7-17(15)18/h2-13,22H,1H3,(H,24,25)/b12-11+
InChIKeyOILVCBBDZHNLCA-VAWYXSNFSA-N
XLogP4.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
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-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126185289
(E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126187125
(E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126186705
(Z)-3-(2-chloroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 58582647
ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate
CID 126182646
(Z)-3-(tert-butylamino)-1-naphthalen-1-ylprop-2-en-1-one
CID 58582610
(E)-3-(3-fluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126184239
4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579
(E)-3-[3-[(1R)-1-hydroxyethyl]anilino]-1-naphthalen-1-ylprop-2-en-1-one
CID 126187703
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
N-[2-methyl-4-[[3-methyl-4-(naphthalene-1-carbonylamino)phenyl]methyl]phenyl]naphthalene-1-carboxamide
CID 2179862
4-hydroxy-3-(naphthalene-1-carbonylamino)benzoic acid
CID 108753992

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid (CID 126186117) is 3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid is Cc1cc(C(=O)O)ccc1N/C=C/C(=O)c1cccc2ccccc12.
What is the InChIKey of 3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is OILVCBBDZHNLCA-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H17NO3/c1-14-13-16(21(24)25)9-10-19(14)22-12-11-20(23)18-8-4-6-15-5-2-3-7-17(15)18/h2-13,22H,1H3,(H,24,25)/b12-11+.
What are the key properties of 3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid?
3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 126186117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).