(4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate

C18H13NO4 — CID 34055358

IUPAC(4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C18H13NO4/c1-21-17-8-12(10-19)6-7-16(17)23-18(20)14-9-13-4-2-3-5-15(13)22-11-14/h2-9H,11H2,1H3
InChIKeyZNSPEZPAPXSKDV-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.95
Rot. Bonds3

About (4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate

(4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate (PubChem CID 34055358) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate
PubChem CID34055358
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name(4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C18H13NO4/c1-21-17-8-12(10-19)6-7-16(17)23-18(20)14-9-13-4-2-3-5-15(13)22-11-14/h2-9H,11H2,1H3
InChIKeyZNSPEZPAPXSKDV-UHFFFAOYSA-N
XLogP2.95
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-cyanophenyl)methyl 2H-chromene-3-carboxylate
CID 8746371
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747947
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
(4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate
CID 26892085
(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
CID 27989963
2-(4-methoxyphenoxy)ethyl 2H-chromene-3-carboxylate
CID 8744287
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 46609804
(4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate
CID 35354720
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate (CID 34055358) is (4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate is COc1cc(C#N)ccc1OC(=O)C1=Cc2ccccc2OC1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate?
The InChIKey is ZNSPEZPAPXSKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-21-17-8-12(10-19)6-7-16(17)23-18(20)14-9-13-4-2-3-5-15(13)22-11-14/h2-9H,11H2,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate?
(4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate is sourced from PubChem (CID 34055358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).