trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid

C20H16O4 — CID 167498737

IUPACtrans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc([C@H]3C[C@@H]3C(=O)O)ccc12
InChIInChI=1S/C20H16O4/c1-11-4-2-3-5-13(11)16-10-19(21)24-18-8-12(6-7-14(16)18)15-9-17(15)20(22)23/h2-8,10,15,17H,9H2,1H3,(H,22,23)/t15-,17+/m1/s1
InChIKeyXEYIJXROALLPOG-WBVHZDCISA-N
MW320.34 g/mol
LogP3.96
Rot. Bonds3

About trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid (PubChem CID 167498737) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid
PubChem CID167498737
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Nametrans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc([C@H]3C[C@@H]3C(=O)O)ccc12
InChIInChI=1S/C20H16O4/c1-11-4-2-3-5-13(11)16-10-19(21)24-18-8-12(6-7-14(16)18)15-9-17(15)20(22)23/h2-8,10,15,17H,9H2,1H3,(H,22,23)/t15-,17+/m1/s1
InChIKeyXEYIJXROALLPOG-WBVHZDCISA-N
XLogP3.96
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-cyclopropyl-4-(2-methylphenyl)chromen-2-one;formamide
CID 167499260
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 167498673
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
4-(2-methylphenyl)-7-[[(2R)-oxan-2-yl]methoxy]chromen-2-one
CID 172878954
3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide
CID 175853041
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679
(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498989
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate
CID 155119661
N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide
CID 167499207

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid (CID 167498737) is trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1-c1cc(=O)oc2cc([C@H]3C[C@@H]3C(=O)O)ccc12.
What is the InChIKey of trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid?
The InChIKey is XEYIJXROALLPOG-WBVHZDCISA-N. The full InChI is InChI=1S/C20H16O4/c1-11-4-2-3-5-13(11)16-10-19(21)24-18-8-12(6-7-14(16)18)15-9-17(15)20(22)23/h2-8,10,15,17H,9H2,1H3,(H,22,23)/t15-,17+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167498737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).