2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid

C20H18N2O4 — CID 19697981

IUPAC2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESCC1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CC1CC(=O)O
InChIInChI=1S/C20H18N2O4/c1-12-15(10-19(23)24)8-16-9-17(6-7-18(16)26-12)22-20(25)14-4-2-13(11-21)3-5-14/h2-7,9,12,15H,8,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyVYRJJDXDGILWLH-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.22
Rot. Bonds4

About 2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid

2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid (PubChem CID 19697981) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid
PubChem CID19697981
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESCC1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CC1CC(=O)O
InChIInChI=1S/C20H18N2O4/c1-12-15(10-19(23)24)8-16-9-17(6-7-18(16)26-12)22-20(25)14-4-2-13(11-21)3-5-14/h2-7,9,12,15H,8,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyVYRJJDXDGILWLH-UHFFFAOYSA-N
XLogP3.22
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139805598
2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70075225
propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139743792
butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139743788
4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 121005559
4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124525
2-[6-[[4-(aminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 19048844
2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70078983
N-(4-cyanophenyl)-4-hydrazinylbenzamide
CID 55052706
N-(4-amino-3-bromophenyl)-4-cyanobenzamide
CID 82861639
4-cyano-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64792528
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The IUPAC name of 2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid (CID 19697981) is 2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid is CC1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CC1CC(=O)O.
What is the InChIKey of 2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The InChIKey is VYRJJDXDGILWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-15(10-19(23)24)8-16-9-17(6-7-18(16)26-12)22-20(25)14-4-2-13(11-21)3-5-14/h2-7,9,12,15H,8,10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid?
2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid has a molecular weight of 350.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydro-2H-chromen-3-yl]acetic acid is sourced from PubChem (CID 19697981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).