methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate

C27H30N2O6 — CID 91147202

IUPACmethyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccc(OC)c(CO)c2)ccc1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C27H30N2O6/c1-17(2)19-7-5-18(6-8-19)16-35-25-12-10-22(14-23(25)26(31)34-4)29-27(32)28-21-9-11-24(33-3)20(13-21)15-30/h5-14,17,30H,15-16H2,1-4H3,(H2,28,29,32)
InChIKeyRAQCAHQGVQXABL-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.32
Rot. Bonds9

About methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate

methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate (PubChem CID 91147202) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate
PubChem CID91147202
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Namemethyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccc(OC)c(CO)c2)ccc1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C27H30N2O6/c1-17(2)19-7-5-18(6-8-19)16-35-25-12-10-22(14-23(25)26(31)34-4)29-27(32)28-21-9-11-24(33-3)20(13-21)15-30/h5-14,17,30H,15-16H2,1-4H3,(H2,28,29,32)
InChIKeyRAQCAHQGVQXABL-UHFFFAOYSA-N
XLogP5.32
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate 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 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate
CID 91261639
1-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4995213
N-[3-(hydroxymethyl)-4-methoxyphenyl]acetamide
CID 82469130
1-(3,4-dimethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]-3-propanoylphenyl]urea
CID 23019202
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
1-(4-ethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4111810
N-[3-(hydroxymethyl)-4-methoxyphenyl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 90275272
N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide
CID 91311212
methyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoate
CID 38236695
1-[3-(hydroxymethyl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 131994372
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
methyl N-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]carbamate
CID 52688698

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate?
The IUPAC name of methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate (CID 91147202) is methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate.
What is the SMILES notation for methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate?
The canonical SMILES for methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate is COC(=O)c1cc(NC(=O)Nc2ccc(OC)c(CO)c2)ccc1OCc1ccc(C(C)C)cc1.
What is the InChIKey of methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate?
The InChIKey is RAQCAHQGVQXABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-17(2)19-7-5-18(6-8-19)16-35-25-12-10-22(14-23(25)26(31)34-4)29-27(32)28-21-9-11-24(33-3)20(13-21)15-30/h5-14,17,30H,15-16H2,1-4H3,(H2,28,29,32).
What are the key properties of methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate?
methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate has a molecular weight of 478.55 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate is sourced from PubChem (CID 91147202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).