(E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

C27H28O8 — CID 134867863

IUPAC(E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1c(O)cc(OCc2ccccc2)c(OC)c1OC
InChIInChI=1S/C27H28O8/c1-30-21-15-23(32-3)22(31-2)13-18(21)11-12-19(28)25-20(29)14-24(26(33-4)27(25)34-5)35-16-17-9-7-6-8-10-17/h6-15,29H,16H2,1-5H3/b12-11+
InChIKeyNRUAVAVBPOXQKQ-VAWYXSNFSA-N
MW480.51 g/mol
LogP4.91
Rot. Bonds11

About (E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 134867863) has the molecular formula C27H28O8 and a molecular weight of 480.51 g/mol. Its IUPAC name is (E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID134867863
Molecular FormulaC27H28O8
Molecular Weight480.51 g/mol
Exact Mass480.18
IUPAC Name(E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1c(O)cc(OCc2ccccc2)c(OC)c1OC
InChIInChI=1S/C27H28O8/c1-30-21-15-23(32-3)22(31-2)13-18(21)11-12-19(28)25-20(29)14-24(26(33-4)27(25)34-5)35-16-17-9-7-6-8-10-17/h6-15,29H,16H2,1-5H3/b12-11+
InChIKeyNRUAVAVBPOXQKQ-VAWYXSNFSA-N
XLogP4.91
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 10816288
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
CID 71735015
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione
CID 10119740
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
4-hydroxy-6-methyl-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135708428
(2E,4E)-4-ethenyl-1-(2-hydroxy-3,6-dimethoxy-4-phenylmethoxyphenyl)hepta-2,4,6-trien-1-one
CID 178046171
1-(2,6-dihydroxy-3-methoxy-4-phenylmethoxyphenyl)-2-(4-hydroxyphenyl)ethanone
CID 123553272
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 134867863) is (E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(OC)cc1/C=C/C(=O)c1c(O)cc(OCc2ccccc2)c(OC)c1OC.
What is the InChIKey of (E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NRUAVAVBPOXQKQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H28O8/c1-30-21-15-23(32-3)22(31-2)13-18(21)11-12-19(28)25-20(29)14-24(26(33-4)27(25)34-5)35-16-17-9-7-6-8-10-17/h6-15,29H,16H2,1-5H3/b12-11+.
What are the key properties of (E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 480.51 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 134867863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).