3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one

C31H28O7 — CID 122194607

IUPAC3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one
SMILESCCOc1cccc2cc(C(=O)/C=C/c3c(/C=C/c4ccc(OC)cc4)cc(OC)cc3OC)c(=O)oc12
InChIInChI=1S/C31H28O7/c1-5-37-28-8-6-7-22-18-26(31(33)38-30(22)28)27(32)16-15-25-21(17-24(35-3)19-29(25)36-4)12-9-20-10-13-23(34-2)14-11-20/h6-19H,5H2,1-4H3/b12-9+,16-15+
InChIKeyPGMCBVIOJOAOPK-JDHQLRNLSA-N
MW512.56 g/mol
LogP6.28
Rot. Bonds10

About 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one

3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one (PubChem CID 122194607) has the molecular formula C31H28O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one
PubChem CID122194607
Molecular FormulaC31H28O7
Molecular Weight512.56 g/mol
Exact Mass512.18
IUPAC Name3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one
SMILESCCOc1cccc2cc(C(=O)/C=C/c3c(/C=C/c4ccc(OC)cc4)cc(OC)cc3OC)c(=O)oc12
InChIInChI=1S/C31H28O7/c1-5-37-28-8-6-7-22-18-26(31(33)38-30(22)28)27(32)16-15-25-21(17-24(35-3)19-29(25)36-4)12-9-20-10-13-23(34-2)14-11-20/h6-19H,5H2,1-4H3/b12-9+,16-15+
InChIKeyPGMCBVIOJOAOPK-JDHQLRNLSA-N
XLogP6.28
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one?
The IUPAC name of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one (CID 122194607) is 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one.
What is the SMILES notation for 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one?
The canonical SMILES for 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one is CCOc1cccc2cc(C(=O)/C=C/c3c(/C=C/c4ccc(OC)cc4)cc(OC)cc3OC)c(=O)oc12.
What is the InChIKey of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one?
The InChIKey is PGMCBVIOJOAOPK-JDHQLRNLSA-N. The full InChI is InChI=1S/C31H28O7/c1-5-37-28-8-6-7-22-18-26(31(33)38-30(22)28)27(32)16-15-25-21(17-24(35-3)19-29(25)36-4)12-9-20-10-13-23(34-2)14-11-20/h6-19H,5H2,1-4H3/b12-9+,16-15+.
What are the key properties of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one?
3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one has a molecular weight of 512.56 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-ethoxychromen-2-one is sourced from PubChem (CID 122194607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).