1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one

C40H38O5 — CID 54134637

IUPAC1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1c(C)c(C)c(OCc2ccccc2)c(C)c1C=CC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C40H38O5/c1-28-29(2)40(42-4)35(30(3)39(28)45-27-33-18-12-7-13-19-33)22-23-37(41)36-21-20-34(43-25-31-14-8-5-9-15-31)24-38(36)44-26-32-16-10-6-11-17-32/h5-24H,25-27H2,1-4H3
InChIKeyNWURBUKVHQNDET-UHFFFAOYSA-N
MW598.74 g/mol
LogP9.25
Rot. Bonds13

About 1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one

1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 54134637) has the molecular formula C40H38O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is 1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID54134637
Molecular FormulaC40H38O5
Molecular Weight598.74 g/mol
Exact Mass598.27
IUPAC Name1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1c(C)c(C)c(OCc2ccccc2)c(C)c1C=CC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C40H38O5/c1-28-29(2)40(42-4)35(30(3)39(28)45-27-33-18-12-7-13-19-33)22-23-37(41)36-21-20-34(43-25-31-14-8-5-9-15-31)24-38(36)44-26-32-16-10-6-11-17-32/h5-24H,25-27H2,1-4H3
InChIKeyNWURBUKVHQNDET-UHFFFAOYSA-N
XLogP9.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
1-(2-ethoxy-4-phenylmethoxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826595
3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826570
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690
1-(4-ethoxy-2-methoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826653
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
(E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
CID 52643113
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one (CID 54134637) is 1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one is COc1c(C)c(C)c(OCc2ccccc2)c(C)c1C=CC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is NWURBUKVHQNDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O5/c1-28-29(2)40(42-4)35(30(3)39(28)45-27-33-18-12-7-13-19-33)22-23-37(41)36-21-20-34(43-25-31-14-8-5-9-15-31)24-38(36)44-26-32-16-10-6-11-17-32/h5-24H,25-27H2,1-4H3.
What are the key properties of 1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one?
1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 598.74 g/mol, XLogP of 9.25, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54134637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).