dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate

C42H34O10 — CID 20755865

IUPACdimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate
SMILESCOC(=O)c1ccc2c(-c3c(OCc4ccccc4)c(C(=O)OC)cc4cc(C(=O)OC)ccc34)c(OCc3ccccc3)c(C(=O)OC)cc2c1
InChIInChI=1S/C42H34O10/c1-47-39(43)27-15-17-31-29(19-27)21-33(41(45)49-3)37(51-23-25-11-7-5-8-12-25)35(31)36-32-18-16-28(40(44)48-2)20-30(32)22-34(42(46)50-4)38(36)52-24-26-13-9-6-10-14-26/h5-22H,23-24H2,1-4H3
InChIKeyZRPHYKPLCJLZRT-UHFFFAOYSA-N
MW698.72 g/mol
LogP7.96
Rot. Bonds11

About dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate

dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate (PubChem CID 20755865) has the molecular formula C42H34O10 and a molecular weight of 698.72 g/mol. Its IUPAC name is dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate
PubChem CID20755865
Molecular FormulaC42H34O10
Molecular Weight698.72 g/mol
Exact Mass698.22
IUPAC Namedimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate
SMILESCOC(=O)c1ccc2c(-c3c(OCc4ccccc4)c(C(=O)OC)cc4cc(C(=O)OC)ccc34)c(OCc3ccccc3)c(C(=O)OC)cc2c1
InChIInChI=1S/C42H34O10/c1-47-39(43)27-15-17-31-29(19-27)21-33(41(45)49-3)37(51-23-25-11-7-5-8-12-25)35(31)36-32-18-16-28(40(44)48-2)20-30(32)22-34(42(46)50-4)38(36)52-24-26-13-9-6-10-14-26/h5-22H,23-24H2,1-4H3
InChIKeyZRPHYKPLCJLZRT-UHFFFAOYSA-N
XLogP7.96
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.72
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate 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

methyl 5-chloro-3-fluoro-2-phenylmethoxybenzoate
CID 164895372
3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid
CID 19103233
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid
CID 129035660
methyl 5-ethenyl-3-hydroxy-2-phenylmethoxybenzoate
CID 118992954
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate?
The IUPAC name of dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate (CID 20755865) is dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate?
The canonical SMILES for dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate is COC(=O)c1ccc2c(-c3c(OCc4ccccc4)c(C(=O)OC)cc4cc(C(=O)OC)ccc34)c(OCc3ccccc3)c(C(=O)OC)cc2c1.
What is the InChIKey of dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate?
The InChIKey is ZRPHYKPLCJLZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O10/c1-47-39(43)27-15-17-31-29(19-27)21-33(41(45)49-3)37(51-23-25-11-7-5-8-12-25)35(31)36-32-18-16-28(40(44)48-2)20-30(32)22-34(42(46)50-4)38(36)52-24-26-13-9-6-10-14-26/h5-22H,23-24H2,1-4H3.
What are the key properties of dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate?
dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate has a molecular weight of 698.72 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate is sourced from PubChem (CID 20755865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).