(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate

C18H11NO4 — CID 2683918

IUPAC(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
SMILESCc1cc(=O)oc2cc(OC(=O)c3ccc(C#N)cc3)ccc12
InChIInChI=1S/C18H11NO4/c1-11-8-17(20)23-16-9-14(6-7-15(11)16)22-18(21)13-4-2-12(10-19)3-5-13/h2-9H,1H3
InChIKeyISNOIKXCMGMNBD-UHFFFAOYSA-N
MW305.29 g/mol
LogP3.19
Rot. Bonds2

About (4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate

(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate (PubChem CID 2683918) has the molecular formula C18H11NO4 and a molecular weight of 305.29 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
PubChem CID2683918
Molecular FormulaC18H11NO4
Molecular Weight305.29 g/mol
Exact Mass305.07
IUPAC Name(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
SMILESCc1cc(=O)oc2cc(OC(=O)c3ccc(C#N)cc3)ccc12
InChIInChI=1S/C18H11NO4/c1-11-8-17(20)23-16-9-14(6-7-15(11)16)22-18(21)13-4-2-12(10-19)3-5-13/h2-9H,1H3
InChIKeyISNOIKXCMGMNBD-UHFFFAOYSA-N
XLogP3.19
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
CID 101178853
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile
CID 7967887
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate (CID 2683918) is (4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate is Cc1cc(=O)oc2cc(OC(=O)c3ccc(C#N)cc3)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate?
The InChIKey is ISNOIKXCMGMNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO4/c1-11-8-17(20)23-16-9-14(6-7-15(11)16)22-18(21)13-4-2-12(10-19)3-5-13/h2-9H,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate?
(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate has a molecular weight of 305.29 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate is sourced from PubChem (CID 2683918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).