3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid

C19H14ClNO3 — CID 23107838

IUPAC3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid
SMILESO=C(Nc1cc2ccccc2cc1C(=O)O)c1cccc(CCl)c1
InChIInChI=1S/C19H14ClNO3/c20-11-12-4-3-7-15(8-12)18(22)21-17-10-14-6-2-1-5-13(14)9-16(17)19(23)24/h1-10H,11H2,(H,21,22)(H,23,24)
InChIKeyMJEQHHSVVCVBJX-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.53
Rot. Bonds4

About 3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid

3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid (PubChem CID 23107838) has the molecular formula C19H14ClNO3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid
PubChem CID23107838
Molecular FormulaC19H14ClNO3
Molecular Weight339.78 g/mol
Exact Mass339.07
IUPAC Name3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid
SMILESO=C(Nc1cc2ccccc2cc1C(=O)O)c1cccc(CCl)c1
InChIInChI=1S/C19H14ClNO3/c20-11-12-4-3-7-15(8-12)18(22)21-17-10-14-6-2-1-5-13(14)9-16(17)19(23)24/h1-10H,11H2,(H,21,22)(H,23,24)
InChIKeyMJEQHHSVVCVBJX-UHFFFAOYSA-N
XLogP4.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylbenzoyl)amino]naphthalene-2-carboxylic acid
CID 16773490
3-(chloromethyl)-N-(4-hydroxyphenyl)benzamide
CID 43477757
2-[[3-(aminomethyl)benzoyl]amino]benzoic acid
CID 82546564
N-(3-acetylphenyl)-3-(chloromethyl)benzamide
CID 43346840
N-(2-bromo-3-chlorophenyl)-3-(chloromethyl)benzamide
CID 103478723
3-(chloromethyl)-N-(4-methyl-3-pyridinyl)benzamide
CID 63327302
N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
CID 43156362
2-[(3-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67343164
2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid
CID 43353035
3-(chloromethyl)-N-[2-(ethoxymethyl)phenyl]benzamide
CID 43695560
[3-(chloromethyl)phenyl]-phenylmethanone
CID 12677421
N-[2-(chloromethyl)phenyl]naphthalene-2-carboxamide
CID 114298463

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid?
The IUPAC name of 3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid (CID 23107838) is 3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid is O=C(Nc1cc2ccccc2cc1C(=O)O)c1cccc(CCl)c1.
What is the InChIKey of 3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid?
The InChIKey is MJEQHHSVVCVBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3/c20-11-12-4-3-7-15(8-12)18(22)21-17-10-14-6-2-1-5-13(14)9-16(17)19(23)24/h1-10H,11H2,(H,21,22)(H,23,24).
What are the key properties of 3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid?
3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid has a molecular weight of 339.78 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(chloromethyl)benzoyl]amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 23107838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).