1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C25H28O5 — CID 69473521

IUPAC1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCCC1(C)Oc2c(C(=O)C=Cc3ccc(O)cc3)ccc(O)c2CC1O
InChIInChI=1S/C25H28O5/c1-16(2)5-4-14-25(3)23(29)15-20-22(28)13-11-19(24(20)30-25)21(27)12-8-17-6-9-18(26)10-7-17/h5-13,23,26,28-29H,4,14-15H2,1-3H3
InChIKeyNFRMXBKEGNKXIA-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.79
Rot. Bonds6

About 1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 69473521) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID69473521
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCCC1(C)Oc2c(C(=O)C=Cc3ccc(O)cc3)ccc(O)c2CC1O
InChIInChI=1S/C25H28O5/c1-16(2)5-4-14-25(3)23(29)15-20-22(28)13-11-19(24(20)30-25)21(27)12-8-17-6-9-18(26)10-7-17/h5-13,23,26,28-29H,4,14-15H2,1-3H3
InChIKeyNFRMXBKEGNKXIA-UHFFFAOYSA-N
XLogP4.79
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 69473521) is 1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)=CCCC1(C)Oc2c(C(=O)C=Cc3ccc(O)cc3)ccc(O)c2CC1O.
What is the InChIKey of 1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is NFRMXBKEGNKXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c1-16(2)5-4-14-25(3)23(29)15-20-22(28)13-11-19(24(20)30-25)21(27)12-8-17-6-9-18(26)10-7-17/h5-13,23,26,28-29H,4,14-15H2,1-3H3.
What are the key properties of 1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 408.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 69473521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).