2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one

C30H30O7 — CID 175144248

IUPAC2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one
SMILESCCCCOc1ccc(C=Cc2cc(OC)cc(OC)c2-c2oc3ccc(OC)cc3c(=O)c2O)cc1
InChIInChI=1S/C30H30O7/c1-5-6-15-36-21-11-8-19(9-12-21)7-10-20-16-23(34-3)18-26(35-4)27(20)30-29(32)28(31)24-17-22(33-2)13-14-25(24)37-30/h7-14,16-18,32H,5-6,15H2,1-4H3
InChIKeyXZAULKXSCPMNOP-UHFFFAOYSA-N
MW502.56 g/mol
LogP6.54
Rot. Bonds10

About 2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one

2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one (PubChem CID 175144248) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one.

Molecular Properties

Compound Name2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one
PubChem CID175144248
Molecular FormulaC30H30O7
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Name2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one
SMILESCCCCOc1ccc(C=Cc2cc(OC)cc(OC)c2-c2oc3ccc(OC)cc3c(=O)c2O)cc1
InChIInChI=1S/C30H30O7/c1-5-6-15-36-21-11-8-19(9-12-21)7-10-20-16-23(34-3)18-26(35-4)27(20)30-29(32)28(31)24-17-22(33-2)13-14-25(24)37-30/h7-14,16-18,32H,5-6,15H2,1-4H3
InChIKeyXZAULKXSCPMNOP-UHFFFAOYSA-N
XLogP6.54
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 86208123
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 54581750
2-(4-butoxyphenyl)-6-methoxychromen-4-one
CID 132609984
6-decoxy-3-hydroxy-4-methoxychromen-2-one
CID 19929351
2-[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]-7-fluorochromen-4-one
CID 175142879
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxychromen-4-one
CID 164624979
5-[(E)-2-(4-butoxyphenyl)ethenyl]-1,2-dimethoxy-3-methylbenzene
CID 144857589
3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 10807373
(E)-N-butyl-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 71495784
1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853358
1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene
CID 86600085
5-[2-(4-hydroxyphenyl)ethenyl]-4,7-dimethoxychromen-2-one
CID 54261202

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one?
The IUPAC name of 2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one (CID 175144248) is 2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one.
What is the SMILES notation for 2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one?
The canonical SMILES for 2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one is CCCCOc1ccc(C=Cc2cc(OC)cc(OC)c2-c2oc3ccc(OC)cc3c(=O)c2O)cc1.
What is the InChIKey of 2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one?
The InChIKey is XZAULKXSCPMNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O7/c1-5-6-15-36-21-11-8-19(9-12-21)7-10-20-16-23(34-3)18-26(35-4)27(20)30-29(32)28(31)24-17-22(33-2)13-14-25(24)37-30/h7-14,16-18,32H,5-6,15H2,1-4H3.
What are the key properties of 2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one?
2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one has a molecular weight of 502.56 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-butoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]-3-hydroxy-6-methoxychromen-4-one is sourced from PubChem (CID 175144248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).