4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid

C29H32O7 — CID 57406955

IUPAC4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid
SMILESCCc1cc(-c2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2OC)ccc1C(=O)O
InChIInChI=1S/C29H32O7/c1-7-17-14-18(10-13-19(17)29(33)34)26-28(35-6)25(32)22-24(31)20(11-8-15(2)3)23(30)21(27(22)36-26)12-9-16(4)5/h8-10,13-14,30-31H,7,11-12H2,1-6H3,(H,33,34)
InChIKeyKCIYRSIRXQUROL-UHFFFAOYSA-N
MW492.57 g/mol
LogP6.16
Rot. Bonds8

About 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid

4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid (PubChem CID 57406955) has the molecular formula C29H32O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid
PubChem CID57406955
Molecular FormulaC29H32O7
Molecular Weight492.57 g/mol
Exact Mass492.21
IUPAC Name4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid
SMILESCCc1cc(-c2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2OC)ccc1C(=O)O
InChIInChI=1S/C29H32O7/c1-7-17-14-18(10-13-19(17)29(33)34)26-28(35-6)25(32)22-24(31)20(11-8-15(2)3)23(30)21(27(22)36-26)12-9-16(4)5/h8-10,13-14,30-31H,7,11-12H2,1-6H3,(H,33,34)
InChIKeyKCIYRSIRXQUROL-UHFFFAOYSA-N
XLogP6.16
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57405210
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide
CID 57406233
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one
CID 57405049
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 10599726
2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 71660987
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 1849
7-hydroxy-3,5-dimethoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 24880410
2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57404695
ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 5315127
3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 626962
(E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid
CID 122181133

Frequently Asked Questions

What is the IUPAC name of 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid?
The IUPAC name of 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid (CID 57406955) is 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid.
What is the SMILES notation for 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid?
The canonical SMILES for 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid is CCc1cc(-c2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2OC)ccc1C(=O)O.
What is the InChIKey of 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid?
The InChIKey is KCIYRSIRXQUROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O7/c1-7-17-14-18(10-13-19(17)29(33)34)26-28(35-6)25(32)22-24(31)20(11-8-15(2)3)23(30)21(27(22)36-26)12-9-16(4)5/h8-10,13-14,30-31H,7,11-12H2,1-6H3,(H,33,34).
What are the key properties of 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid?
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid has a molecular weight of 492.57 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid is sourced from PubChem (CID 57406955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).