(E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C33H32O7 — CID 10816288

IUPAC(E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(OCc3ccccc3)cc(OC)c(OCc3ccccc3)c2OC)cc1OC
InChIInChI=1S/C33H32O7/c1-35-27-18-16-23(19-28(27)36-2)15-17-26(34)31-29(39-21-24-11-7-5-8-12-24)20-30(37-3)32(33(31)38-4)40-22-25-13-9-6-10-14-25/h5-20H,21-22H2,1-4H3/b17-15+
InChIKeyXBYPKYRYXWDEJF-BMRADRMJSA-N
MW540.61 g/mol
LogP6.78
Rot. Bonds13

About (E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 10816288) has the molecular formula C33H32O7 and a molecular weight of 540.61 g/mol. Its IUPAC name is (E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID10816288
Molecular FormulaC33H32O7
Molecular Weight540.61 g/mol
Exact Mass540.21
IUPAC Name(E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(OCc3ccccc3)cc(OC)c(OCc3ccccc3)c2OC)cc1OC
InChIInChI=1S/C33H32O7/c1-35-27-18-16-23(19-28(27)36-2)15-17-26(34)31-29(39-21-24-11-7-5-8-12-24)20-30(37-3)32(33(31)38-4)40-22-25-13-9-6-10-14-25/h5-20H,21-22H2,1-4H3/b17-15+
InChIKeyXBYPKYRYXWDEJF-BMRADRMJSA-N
XLogP6.78
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 143913926
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one
CID 101023378
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
(E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 134867863
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
N-[4-(3-methoxy-4-phenylmethoxyphenyl)but-3-en-2-ylidene]hydroxylamine
CID 739210

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 10816288) is (E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2c(OCc3ccccc3)cc(OC)c(OCc3ccccc3)c2OC)cc1OC.
What is the InChIKey of (E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is XBYPKYRYXWDEJF-BMRADRMJSA-N. The full InChI is InChI=1S/C33H32O7/c1-35-27-18-16-23(19-28(27)36-2)15-17-26(34)31-29(39-21-24-11-7-5-8-12-24)20-30(37-3)32(33(31)38-4)40-22-25-13-9-6-10-14-25/h5-20H,21-22H2,1-4H3/b17-15+.
What are the key properties of (E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 540.61 g/mol, XLogP of 6.78, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10816288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).