3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid

C21H22N2O4 — CID 18938863

IUPAC3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid
SMILESCC1(C)Oc2ccc(C#N)cc2C(c2ccccc2NCCC(=O)O)C1O
InChIInChI=1S/C21H22N2O4/c1-21(2)20(26)19(15-11-13(12-22)7-8-17(15)27-21)14-5-3-4-6-16(14)23-10-9-18(24)25/h3-8,11,19-20,23,26H,9-10H2,1-2H3,(H,24,25)
InChIKeyICCFHNOOBGWFNP-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.11
Rot. Bonds5

About 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid

3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid (PubChem CID 18938863) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid
PubChem CID18938863
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid
SMILESCC1(C)Oc2ccc(C#N)cc2C(c2ccccc2NCCC(=O)O)C1O
InChIInChI=1S/C21H22N2O4/c1-21(2)20(26)19(15-11-13(12-22)7-8-17(15)27-21)14-5-3-4-6-16(14)23-10-9-18(24)25/h3-8,11,19-20,23,26H,9-10H2,1-2H3,(H,24,25)
InChIKeyICCFHNOOBGWFNP-UHFFFAOYSA-N
XLogP3.11
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)phenyl]-N-(2-hydroxyethyl)acetohydrazide
CID 67640882
3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
CID 14857319
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate
CID 10385178
N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide
CID 10643444
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
CID 67809625
(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-N-phenyl-3,4-dihydrochromene-4-carbothioamide
CID 15054565
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid?
The IUPAC name of 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid (CID 18938863) is 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid?
The canonical SMILES for 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid is CC1(C)Oc2ccc(C#N)cc2C(c2ccccc2NCCC(=O)O)C1O.
What is the InChIKey of 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid?
The InChIKey is ICCFHNOOBGWFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(2)20(26)19(15-11-13(12-22)7-8-17(15)27-21)14-5-3-4-6-16(14)23-10-9-18(24)25/h3-8,11,19-20,23,26H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid?
3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid has a molecular weight of 366.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino]propanoic acid is sourced from PubChem (CID 18938863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).