[5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate

C21H16O7 — CID 89188355

IUPAC[5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate
SMILESCOc1ccc(/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)c(OC=O)c1
InChIInChI=1S/C21H16O7/c1-25-15-6-3-13(19(10-15)27-12-22)5-8-18(23)17-9-14-4-7-16(26-2)11-20(14)28-21(17)24/h3-12H,1-2H3/b8-5+
InChIKeyGZESKDYKPGNICU-VMPITWQZSA-N
MW380.35 g/mol
LogP3.24
Rot. Bonds7

About [5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate

[5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate (PubChem CID 89188355) has the molecular formula C21H16O7 and a molecular weight of 380.35 g/mol. Its IUPAC name is [5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate.

Molecular Properties

Compound Name[5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate
PubChem CID89188355
Molecular FormulaC21H16O7
Molecular Weight380.35 g/mol
Exact Mass380.09
IUPAC Name[5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate
SMILESCOc1ccc(/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)c(OC=O)c1
InChIInChI=1S/C21H16O7/c1-25-15-6-3-13(19(10-15)27-12-22)5-8-18(23)17-9-14-4-7-16(26-2)11-20(14)28-21(17)24/h3-12H,1-2H3/b8-5+
InChIKeyGZESKDYKPGNICU-VMPITWQZSA-N
XLogP3.24
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
CID 46369190
7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one
CID 122194605
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
7-methoxy-2-oxochromene-3-carbaldehyde
CID 10420437
1-(1-benzofuran-2-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4556919
(E)-3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448321
6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4001987
3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
CID 10869021
7-methoxy-3-(piperazine-1-carbonyl)chromen-2-one
CID 39161891
2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
CID 11651849
6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4670842

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate?
The IUPAC name of [5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate (CID 89188355) is [5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate.
What is the SMILES notation for [5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate?
The canonical SMILES for [5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate is COc1ccc(/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)c(OC=O)c1.
What is the InChIKey of [5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate?
The InChIKey is GZESKDYKPGNICU-VMPITWQZSA-N. The full InChI is InChI=1S/C21H16O7/c1-25-15-6-3-13(19(10-15)27-12-22)5-8-18(23)17-9-14-4-7-16(26-2)11-20(14)28-21(17)24/h3-12H,1-2H3/b8-5+.
What are the key properties of [5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate?
[5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate has a molecular weight of 380.35 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate is sourced from PubChem (CID 89188355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).