methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate

C29H24Cl2N2O5 — CID 91261639

IUPACmethyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccc(CO)cc2)ccc1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl2N2O5/c1-37-28(35)25-16-24(33-29(36)32-23-12-2-18(17-34)3-13-23)14-15-26(25)38-27(19-4-8-21(30)9-5-19)20-6-10-22(31)11-7-20/h2-16,27,34H,17H2,1H3,(H2,32,33,36)
InChIKeyHFDZZWHTTQCLSQ-UHFFFAOYSA-N
MW551.43 g/mol
LogP7.08
Rot. Bonds8

About methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate

methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate (PubChem CID 91261639) has the molecular formula C29H24Cl2N2O5 and a molecular weight of 551.43 g/mol. Its IUPAC name is methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate
PubChem CID91261639
Molecular FormulaC29H24Cl2N2O5
Molecular Weight551.43 g/mol
Exact Mass550.11
IUPAC Namemethyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccc(CO)cc2)ccc1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl2N2O5/c1-37-28(35)25-16-24(33-29(36)32-23-12-2-18(17-34)3-13-23)14-15-26(25)38-27(19-4-8-21(30)9-5-19)20-6-10-22(31)11-7-20/h2-16,27,34H,17H2,1H3,(H2,32,33,36)
InChIKeyHFDZZWHTTQCLSQ-UHFFFAOYSA-N
XLogP7.08
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate
CID 10119979
methyl 2-chloro-5-[(4-chlorophenyl)carbamoylamino]benzoate
CID 84514488
methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 91147202
N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide
CID 10145509
N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide
CID 91311212
4-chloro-N-[4-(hydroxymethyl)phenyl]-2-methoxybenzamide
CID 64794839
1-[3-(hydroxymethyl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 131994372
1-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4995213
1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)urea
CID 64794146
1-[4-[(1S)-1-amino-2-hydroxyethyl]phenyl]-3-(4-chlorophenyl)urea
CID 124565420
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
1-(4-amino-3-methoxyphenyl)-3-(4-chlorophenyl)urea
CID 61240826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate (CID 91261639) is methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate is COC(=O)c1cc(NC(=O)Nc2ccc(CO)cc2)ccc1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate?
The InChIKey is HFDZZWHTTQCLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O5/c1-37-28(35)25-16-24(33-29(36)32-23-12-2-18(17-34)3-13-23)14-15-26(25)38-27(19-4-8-21(30)9-5-19)20-6-10-22(31)11-7-20/h2-16,27,34H,17H2,1H3,(H2,32,33,36).
What are the key properties of methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate?
methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate has a molecular weight of 551.43 g/mol, XLogP of 7.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 91261639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).