1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one

C35H38O5 — CID 141342275

IUPAC1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one
SMILESCCOc1cc(C(C(=O)C(c2ccc(C)cc2)c2ccc(OC)c(OCC)c2)c2ccc(C)cc2)ccc1OC
InChIInChI=1S/C35H38O5/c1-7-39-31-21-27(17-19-29(31)37-5)33(25-13-9-23(3)10-14-25)35(36)34(26-15-11-24(4)12-16-26)28-18-20-30(38-6)32(22-28)40-8-2/h9-22,33-34H,7-8H2,1-6H3
InChIKeyRGMOOFOUOCXBBI-UHFFFAOYSA-N
MW538.68 g/mol
LogP7.65
Rot. Bonds12

About 1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one

1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one (PubChem CID 141342275) has the molecular formula C35H38O5 and a molecular weight of 538.68 g/mol. Its IUPAC name is 1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one
PubChem CID141342275
Molecular FormulaC35H38O5
Molecular Weight538.68 g/mol
Exact Mass538.27
IUPAC Name1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one
SMILESCCOc1cc(C(C(=O)C(c2ccc(C)cc2)c2ccc(OC)c(OCC)c2)c2ccc(C)cc2)ccc1OC
InChIInChI=1S/C35H38O5/c1-7-39-31-21-27(17-19-29(31)37-5)33(25-13-9-23(3)10-14-25)35(36)34(26-15-11-24(4)12-16-26)28-18-20-30(38-6)32(22-28)40-8-2/h9-22,33-34H,7-8H2,1-6H3
InChIKeyRGMOOFOUOCXBBI-UHFFFAOYSA-N
XLogP7.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[acetamido-(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 5120159
(2R)-2-amino-2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 124634766
1-(3-ethoxy-4-methoxyphenyl)ethanol
CID 59391643
[(1R)-3-ethoxy-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]azanium
CID 7447456
ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate
CID 171250049
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
N-[cyclopropyl-(4-methylphenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 24625885
3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825210
3-(3-ethoxy-4-methoxyphenyl)-1-(4-methylphenyl)propan-1-ol
CID 82185656
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
2-amino-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120668407

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one?
The IUPAC name of 1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one (CID 141342275) is 1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one.
What is the SMILES notation for 1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one?
The canonical SMILES for 1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one is CCOc1cc(C(C(=O)C(c2ccc(C)cc2)c2ccc(OC)c(OCC)c2)c2ccc(C)cc2)ccc1OC.
What is the InChIKey of 1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one?
The InChIKey is RGMOOFOUOCXBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O5/c1-7-39-31-21-27(17-19-29(31)37-5)33(25-13-9-23(3)10-14-25)35(36)34(26-15-11-24(4)12-16-26)28-18-20-30(38-6)32(22-28)40-8-2/h9-22,33-34H,7-8H2,1-6H3.
What are the key properties of 1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one?
1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one has a molecular weight of 538.68 g/mol, XLogP of 7.65, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one is sourced from PubChem (CID 141342275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).