bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate

C37H34O8 — CID 141044785

IUPACbis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(Cc1ccccc1)C(=O)Oc1cccc(C)c1)C(=O)OC(Cc1ccccc1)C(=O)Oc1cccc(C)c1
InChIInChI=1S/C37H34O8/c1-25-12-10-18-30(20-25)42-36(40)32(23-28-14-6-4-7-15-28)44-34(38)22-27(3)35(39)45-33(24-29-16-8-5-9-17-29)37(41)43-31-19-11-13-26(2)21-31/h4-21,32-33H,3,22-24H2,1-2H3
InChIKeyQUEBVYYRVPAWQO-UHFFFAOYSA-N
MW606.67 g/mol
LogP6.07
Rot. Bonds13

About bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate

bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate (PubChem CID 141044785) has the molecular formula C37H34O8 and a molecular weight of 606.67 g/mol. Its IUPAC name is bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate
PubChem CID141044785
Molecular FormulaC37H34O8
Molecular Weight606.67 g/mol
Exact Mass606.23
IUPAC Namebis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(Cc1ccccc1)C(=O)Oc1cccc(C)c1)C(=O)OC(Cc1ccccc1)C(=O)Oc1cccc(C)c1
InChIInChI=1S/C37H34O8/c1-25-12-10-18-30(20-25)42-36(40)32(23-28-14-6-4-7-15-28)44-34(38)22-27(3)35(39)45-33(24-29-16-8-5-9-17-29)37(41)43-31-19-11-13-26(2)21-31/h4-21,32-33H,3,22-24H2,1-2H3
InChIKeyQUEBVYYRVPAWQO-UHFFFAOYSA-N
XLogP6.07
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3-methylphenyl) 2-methylidenebutanedioate
CID 71403365
3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid
CID 158672507
(3-methylphenyl) 2-phenylbutanoate
CID 91719286
ethyl 3-phenyl-2-(2-phenylacetyl)oxypropanoate
CID 134972816
(3-methylphenyl) 3-aminopropanoate
CID 82111471
2-benzyl-3-(3-methylphenoxy)propanoic acid
CID 117241645
2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid
CID 71544681
2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate
CID 22289588
1-O-methyl 4-O-(2-oxo-2-phenoxyethyl) 2-methylidenebutanedioate
CID 139903627
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100535647
2-(3-methoxyphenoxy)-3-(3-methylphenyl)propanoic acid
CID 133148719
(2S)-3-(3-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100525262

Frequently Asked Questions

What is the IUPAC name of bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate?
The IUPAC name of bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate (CID 141044785) is bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate.
What is the SMILES notation for bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate?
The canonical SMILES for bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate is C=C(CC(=O)OC(Cc1ccccc1)C(=O)Oc1cccc(C)c1)C(=O)OC(Cc1ccccc1)C(=O)Oc1cccc(C)c1.
What is the InChIKey of bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate?
The InChIKey is QUEBVYYRVPAWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34O8/c1-25-12-10-18-30(20-25)42-36(40)32(23-28-14-6-4-7-15-28)44-34(38)22-27(3)35(39)45-33(24-29-16-8-5-9-17-29)37(41)43-31-19-11-13-26(2)21-31/h4-21,32-33H,3,22-24H2,1-2H3.
What are the key properties of bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate?
bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate has a molecular weight of 606.67 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate is sourced from PubChem (CID 141044785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).