2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid

C19H18FNO4 — CID 136552048

IUPAC2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid
SMILESCc1cc(C(NC(=O)c2ccc3c(c2)CCOC3)C(=O)O)ccc1F
InChIInChI=1S/C19H18FNO4/c1-11-8-13(4-5-16(11)20)17(19(23)24)21-18(22)14-2-3-15-10-25-7-6-12(15)9-14/h2-5,8-9,17H,6-7,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyWMDLEUNGZXMDDK-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.76
Rot. Bonds4

About 2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid

2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid (PubChem CID 136552048) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid
PubChem CID136552048
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid
SMILESCc1cc(C(NC(=O)c2ccc3c(c2)CCOC3)C(=O)O)ccc1F
InChIInChI=1S/C19H18FNO4/c1-11-8-13(4-5-16(11)20)17(19(23)24)21-18(22)14-2-3-15-10-25-7-6-12(15)9-14/h2-5,8-9,17H,6-7,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyWMDLEUNGZXMDDK-UHFFFAOYSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288039
2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 136549526
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid
CID 63733070
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]-2-phenylacetic acid
CID 30045725
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid
CID 82616230
2-amino-1-(3,4-dihydro-1H-isochromen-6-yl)propan-1-one
CID 82609750
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831
2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213221
(2S)-4-amino-2-[(4-fluoro-3-methylbenzoyl)amino]-4-oxobutanoic acid
CID 55230934
N-(3,3-dimethylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115622752

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid (CID 136552048) is 2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid is Cc1cc(C(NC(=O)c2ccc3c(c2)CCOC3)C(=O)O)ccc1F.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid?
The InChIKey is WMDLEUNGZXMDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-11-8-13(4-5-16(11)20)17(19(23)24)21-18(22)14-2-3-15-10-25-7-6-12(15)9-14/h2-5,8-9,17H,6-7,10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid?
2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid has a molecular weight of 343.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid is sourced from PubChem (CID 136552048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).