2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid

C20H16N2O3 — CID 68585401

IUPAC2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid
SMILESCc1c(-c2ccccc2)c(CC(=O)O)c2oc(C3CC3)nc2c1C#N
InChIInChI=1S/C20H16N2O3/c1-11-15(10-21)18-19(25-20(22-18)13-7-8-13)14(9-16(23)24)17(11)12-5-3-2-4-6-12/h2-6,13H,7-9H2,1H3,(H,23,24)
InChIKeyPEXINZAXSIYDRB-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.18
Rot. Bonds4

About 2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid

2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid (PubChem CID 68585401) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid.

Molecular Properties

Compound Name2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid
PubChem CID68585401
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid
SMILESCc1c(-c2ccccc2)c(CC(=O)O)c2oc(C3CC3)nc2c1C#N
InChIInChI=1S/C20H16N2O3/c1-11-15(10-21)18-19(25-20(22-18)13-7-8-13)14(9-16(23)24)17(11)12-5-3-2-4-6-12/h2-6,13H,7-9H2,1H3,(H,23,24)
InChIKeyPEXINZAXSIYDRB-UHFFFAOYSA-N
XLogP4.18
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584553
2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584988
4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid
CID 68587388
2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 52943291
2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile
CID 68584984
[3-[4-cyano-2-(dimethylcarbamoyl)-5-methyl-6-phenyl-1,3-benzoxazol-7-yl]cyclopent-2-en-1-yl]-methylcarbamic acid
CID 68585250
2-[[2-(4-cyano-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazol-2-yl)-2-oxoethyl]amino]acetic acid
CID 68584701
4-cyano-N,N,5-trimethyl-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 68587463
6-(3-aminophenyl)-2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 51042118
2-(2-cyclopropyl-1,3-benzoxazol-7-yl)acetic acid
CID 83887429
4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 86630843
3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid
CID 90839350

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid?
The IUPAC name of 2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid (CID 68585401) is 2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid.
What is the SMILES notation for 2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid?
The canonical SMILES for 2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid is Cc1c(-c2ccccc2)c(CC(=O)O)c2oc(C3CC3)nc2c1C#N.
What is the InChIKey of 2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid?
The InChIKey is PEXINZAXSIYDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-11-15(10-21)18-19(25-20(22-18)13-7-8-13)14(9-16(23)24)17(11)12-5-3-2-4-6-12/h2-6,13H,7-9H2,1H3,(H,23,24).
What are the key properties of 2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid?
2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid has a molecular weight of 332.36 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid is sourced from PubChem (CID 68585401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).