ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate

C25H23NO4 — CID 132581047

IUPACethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccc(C)cc2)C1c1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C25H23NO4/c1-5-29-24(28)25(13-26)21(17-9-6-14(2)7-10-17)22(25)19-12-20(27)30-23-16(4)15(3)8-11-18(19)23/h6-12,21-22H,5H2,1-4H3
InChIKeyFDCSSYZSNADPCH-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.67
Rot. Bonds4

About ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate

ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate (PubChem CID 132581047) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate
PubChem CID132581047
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Nameethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccc(C)cc2)C1c1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C25H23NO4/c1-5-29-24(28)25(13-26)21(17-9-6-14(2)7-10-17)22(25)19-12-20(27)30-23-16(4)15(3)8-11-18(19)23/h6-12,21-22H,5H2,1-4H3
InChIKeyFDCSSYZSNADPCH-UHFFFAOYSA-N
XLogP4.67
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124748065
trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
CID 132607564
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102570027
ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 124746934
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate
CID 24798988
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793556

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate (CID 132581047) is ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate is CCOC(=O)C1(C#N)C(c2ccc(C)cc2)C1c1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate?
The InChIKey is FDCSSYZSNADPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-5-29-24(28)25(13-26)21(17-9-6-14(2)7-10-17)22(25)19-12-20(27)30-23-16(4)15(3)8-11-18(19)23/h6-12,21-22H,5H2,1-4H3.
What are the key properties of ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate?
ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 132581047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).