methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate

C35H33NO7 — CID 102463057

IUPACmethyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate
SMILESCCOC(=O)C(Cc1ccc(-c2ccc(C(=O)OC)cc2)cc1)(Cc1ccc(-c2ccc(C(=O)OC)cc2)cc1)NC=O
InChIInChI=1S/C35H33NO7/c1-4-43-34(40)35(36-23-37,21-24-5-9-26(10-6-24)28-13-17-30(18-14-28)32(38)41-2)22-25-7-11-27(12-8-25)29-15-19-31(20-16-29)33(39)42-3/h5-20,23H,4,21-22H2,1-3H3,(H,36,37)
InChIKeyCURSCVZULBMDDH-UHFFFAOYSA-N
MW579.65 g/mol
LogP5.43
Rot. Bonds12

About methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate

methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate (PubChem CID 102463057) has the molecular formula C35H33NO7 and a molecular weight of 579.65 g/mol. Its IUPAC name is methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate
PubChem CID102463057
Molecular FormulaC35H33NO7
Molecular Weight579.65 g/mol
Exact Mass579.23
IUPAC Namemethyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate
SMILESCCOC(=O)C(Cc1ccc(-c2ccc(C(=O)OC)cc2)cc1)(Cc1ccc(-c2ccc(C(=O)OC)cc2)cc1)NC=O
InChIInChI=1S/C35H33NO7/c1-4-43-34(40)35(36-23-37,21-24-5-9-26(10-6-24)28-13-17-30(18-14-28)32(38)41-2)22-25-7-11-27(12-8-25)29-15-19-31(20-16-29)33(39)42-3/h5-20,23H,4,21-22H2,1-3H3,(H,36,37)
InChIKeyCURSCVZULBMDDH-UHFFFAOYSA-N
XLogP5.43
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
CID 145499314
CID 145499314
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179
methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate
CID 103920556
(2-ethoxy-2-oxoethyl)-[(4-methoxycarbonylphenyl)methyl]-di(propan-2-yl)phosphanium
CID 3844130
3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 138111814
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate (CID 102463057) is methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate is CCOC(=O)C(Cc1ccc(-c2ccc(C(=O)OC)cc2)cc1)(Cc1ccc(-c2ccc(C(=O)OC)cc2)cc1)NC=O.
What is the InChIKey of methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate?
The InChIKey is CURSCVZULBMDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO7/c1-4-43-34(40)35(36-23-37,21-24-5-9-26(10-6-24)28-13-17-30(18-14-28)32(38)41-2)22-25-7-11-27(12-8-25)29-15-19-31(20-16-29)33(39)42-3/h5-20,23H,4,21-22H2,1-3H3,(H,36,37).
What are the key properties of methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate?
methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate has a molecular weight of 579.65 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate is sourced from PubChem (CID 102463057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).