(E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

C27H30O7 — CID 170173618

IUPAC(E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(OC)c(C(=O)/C=C/c2cc3ccccc3o2)c(OCOC)c1CC=C(C)C
InChIInChI=1S/C27H30O7/c1-18(2)10-12-21-24(32-16-29-3)15-25(31-5)26(27(21)33-17-30-4)22(28)13-11-20-14-19-8-6-7-9-23(19)34-20/h6-11,13-15H,12,16-17H2,1-5H3/b13-11+
InChIKeyFDVQATUEPVWVHY-ACCUITESSA-N
MW466.53 g/mol
LogP5.81
Rot. Bonds12

About (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

(E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (PubChem CID 170173618) has the molecular formula C27H30O7 and a molecular weight of 466.53 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
PubChem CID170173618
Molecular FormulaC27H30O7
Molecular Weight466.53 g/mol
Exact Mass466.20
IUPAC Name(E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(OC)c(C(=O)/C=C/c2cc3ccccc3o2)c(OCOC)c1CC=C(C)C
InChIInChI=1S/C27H30O7/c1-18(2)10-12-21-24(32-16-29-3)15-25(31-5)26(27(21)33-17-30-4)22(28)13-11-20-14-19-8-6-7-9-23(19)34-20/h6-11,13-15H,12,16-17H2,1-5H3/b13-11+
InChIKeyFDVQATUEPVWVHY-ACCUITESSA-N
XLogP5.81
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 86273903
4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde
CID 123265992
1-[2-methoxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]ethanone
CID 102394443
methyl 3-(1-benzofuran-2-yl)prop-2-enoate
CID 1479261
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 6149251
(E)-3-(1-benzofuran-2-yl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 118909526
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrate
CID 140692362
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
1-(1-benzofuran-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4041105
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one
CID 140706144
3,4-bis(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde
CID 11098397

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (CID 170173618) is (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is COCOc1cc(OC)c(C(=O)/C=C/c2cc3ccccc3o2)c(OCOC)c1CC=C(C)C.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The InChIKey is FDVQATUEPVWVHY-ACCUITESSA-N. The full InChI is InChI=1S/C27H30O7/c1-18(2)10-12-21-24(32-16-29-3)15-25(31-5)26(27(21)33-17-30-4)22(28)13-11-20-14-19-8-6-7-9-23(19)34-20/h6-11,13-15H,12,16-17H2,1-5H3/b13-11+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
(E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one has a molecular weight of 466.53 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 170173618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).