ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate

C42H38O8 — CID 10652059

IUPACethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cc(C(=O)c3cccc(C(=O)c4ccc(OC)c(-c5cccc(CC(=O)OCC)c5)c4)c3)ccc2OC)c1
InChIInChI=1S/C42H38O8/c1-5-49-39(43)22-27-10-7-12-29(20-27)35-25-33(16-18-37(35)47-3)41(45)31-14-9-15-32(24-31)42(46)34-17-19-38(48-4)36(26-34)30-13-8-11-28(21-30)23-40(44)50-6-2/h7-21,24-26H,5-6,22-23H2,1-4H3
InChIKeyPRBFARSBVJPOQV-UHFFFAOYSA-N
MW670.76 g/mol
LogP7.71
Rot. Bonds14

About ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate

ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate (PubChem CID 10652059) has the molecular formula C42H38O8 and a molecular weight of 670.76 g/mol. Its IUPAC name is ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate
PubChem CID10652059
Molecular FormulaC42H38O8
Molecular Weight670.76 g/mol
Exact Mass670.26
IUPAC Nameethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cc(C(=O)c3cccc(C(=O)c4ccc(OC)c(-c5cccc(CC(=O)OCC)c5)c4)c3)ccc2OC)c1
InChIInChI=1S/C42H38O8/c1-5-49-39(43)22-27-10-7-12-29(20-27)35-25-33(16-18-37(35)47-3)41(45)31-14-9-15-32(24-31)42(46)34-17-19-38(48-4)36(26-34)30-13-8-11-28(21-30)23-40(44)50-6-2/h7-21,24-26H,5-6,22-23H2,1-4H3
InChIKeyPRBFARSBVJPOQV-UHFFFAOYSA-N
XLogP7.71
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate
CID 11795555
ethyl 2-[3-(2-hydroxyphenyl)phenyl]acetate
CID 23218458
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate
CID 14739655
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid
CID 82039455
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
4-methoxy-3-(3-methoxyphenyl)benzamide
CID 123866555
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
ethyl 2-(3-sulfanylphenyl)acetate
CID 66764945
2-[3-(3-aminophenyl)-4-methoxyphenyl]acetic acid
CID 176513636
4-[3-(2-methoxy-5-methylphenyl)phenyl]butan-2-one
CID 82541048
ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate (CID 10652059) is ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate is CCOC(=O)Cc1cccc(-c2cc(C(=O)c3cccc(C(=O)c4ccc(OC)c(-c5cccc(CC(=O)OCC)c5)c4)c3)ccc2OC)c1.
What is the InChIKey of ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate?
The InChIKey is PRBFARSBVJPOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O8/c1-5-49-39(43)22-27-10-7-12-29(20-27)35-25-33(16-18-37(35)47-3)41(45)31-14-9-15-32(24-31)42(46)34-17-19-38(48-4)36(26-34)30-13-8-11-28(21-30)23-40(44)50-6-2/h7-21,24-26H,5-6,22-23H2,1-4H3.
What are the key properties of ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate?
ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate has a molecular weight of 670.76 g/mol, XLogP of 7.71, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate is sourced from PubChem (CID 10652059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).