(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate

C13H9O5- — CID 6953675

IUPAC(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate
SMILESCOc1ccc2c(=O)c(/C=C/C(=O)[O-])coc2c1
InChIInChI=1S/C13H10O5/c1-17-9-3-4-10-11(6-9)18-7-8(13(10)16)2-5-12(14)15/h2-7H,1H3,(H,14,15)/p-1/b5-2+
InChIKeyDUNUQPDBMKRLMT-GORDUTHDSA-M
MW245.21 g/mol
LogP0.56
Rot. Bonds3

About (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate

(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate (PubChem CID 6953675) has the molecular formula C13H9O5- and a molecular weight of 245.21 g/mol. Its IUPAC name is (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate
PubChem CID6953675
Molecular FormulaC13H9O5-
Molecular Weight245.21 g/mol
Exact Mass245.05
IUPAC Name(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate
SMILESCOc1ccc2c(=O)c(/C=C/C(=O)[O-])coc2c1
InChIInChI=1S/C13H10O5/c1-17-9-3-4-10-11(6-9)18-7-8(13(10)16)2-5-12(14)15/h2-7H,1H3,(H,14,15)/p-1/b5-2+
InChIKeyDUNUQPDBMKRLMT-GORDUTHDSA-M
XLogP0.56
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate
CID 71656227
(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
CID 71657405
methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate
CID 177382504
3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate
CID 3387838
[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea
CID 936348
N-(7-methoxy-4-oxochromen-3-yl)-2-oxoacetamide
CID 88798490
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one
CID 2900899
3-acetyl-7-(4-methoxyphenoxy)chromen-4-one
CID 139885668
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxychromen-4-one
CID 164624979
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805857
(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108805071

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate?
The IUPAC name of (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate (CID 6953675) is (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate.
What is the SMILES notation for (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate?
The canonical SMILES for (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate is COc1ccc2c(=O)c(/C=C/C(=O)[O-])coc2c1.
What is the InChIKey of (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate?
The InChIKey is DUNUQPDBMKRLMT-GORDUTHDSA-M. The full InChI is InChI=1S/C13H10O5/c1-17-9-3-4-10-11(6-9)18-7-8(13(10)16)2-5-12(14)15/h2-7H,1H3,(H,14,15)/p-1/b5-2+.
What are the key properties of (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate?
(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate has a molecular weight of 245.21 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate is sourced from PubChem (CID 6953675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).