methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate

C30H26F2N2O6 — CID 10119979

IUPACmethyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccc(OC)c(OC)c2)ccc1OC(c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C30H26F2N2O6/c1-37-26-14-11-21(17-27(26)38-2)34-30(36)33-20-10-13-25(22(16-20)29(35)39-3)40-28(18-7-5-4-6-8-18)19-9-12-23(31)24(32)15-19/h4-17,28H,1-3H3,(H2,33,34,36)
InChIKeyHEZFYOSTVURAFG-UHFFFAOYSA-N
MW548.54 g/mol
LogP6.58
Rot. Bonds9

About methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate

methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate (PubChem CID 10119979) has the molecular formula C30H26F2N2O6 and a molecular weight of 548.54 g/mol. Its IUPAC name is methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate
PubChem CID10119979
Molecular FormulaC30H26F2N2O6
Molecular Weight548.54 g/mol
Exact Mass548.18
IUPAC Namemethyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccc(OC)c(OC)c2)ccc1OC(c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C30H26F2N2O6/c1-37-26-14-11-21(17-27(26)38-2)34-30(36)33-20-10-13-25(22(16-20)29(35)39-3)40-28(18-7-5-4-6-8-18)19-9-12-23(31)24(32)15-19/h4-17,28H,1-3H3,(H2,33,34,36)
InChIKeyHEZFYOSTVURAFG-UHFFFAOYSA-N
XLogP6.58
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate with MolForge

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Related Compounds

N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide
CID 10145509
methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate
CID 91261639
methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate
CID 91185554
methyl 2-[(3,4-difluorophenyl)carbamoylamino]benzoate
CID 108992340
N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide
CID 91311212
1-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4995213
N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 54781270
1-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)urea
CID 971209
1-(3,4-dimethoxyphenyl)-3-[(2S)-2-phenylpropyl]urea
CID 51944503
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea
CID 23764462
2-amino-N-(3,4-dimethoxyphenyl)-2-phenylacetamide
CID 24703599

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate?
The IUPAC name of methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate (CID 10119979) is methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate is COC(=O)c1cc(NC(=O)Nc2ccc(OC)c(OC)c2)ccc1OC(c1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate?
The InChIKey is HEZFYOSTVURAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O6/c1-37-26-14-11-21(17-27(26)38-2)34-30(36)33-20-10-13-25(22(16-20)29(35)39-3)40-28(18-7-5-4-6-8-18)19-9-12-23(31)24(32)15-19/h4-17,28H,1-3H3,(H2,33,34,36).
What are the key properties of methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate?
methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate has a molecular weight of 548.54 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 10119979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).