4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid

C29H34N2O5 — CID 70120007

IUPAC4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H34N2O5/c1-18(2)23-7-6-8-24(19(3)4)27(23)31-29(34)30-16-21-11-14-25(26(15-21)35-5)36-17-20-9-12-22(13-10-20)28(32)33/h6-15,18-19H,16-17H2,1-5H3,(H,32,33)(H2,30,31,34)
InChIKeyZGNKDNOFWXAURY-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.54
Rot. Bonds10

About 4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 70120007) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID70120007
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H34N2O5/c1-18(2)23-7-6-8-24(19(3)4)27(23)31-29(34)30-16-21-11-14-25(26(15-21)35-5)36-17-20-9-12-22(13-10-20)28(32)33/h6-15,18-19H,16-17H2,1-5H3,(H,32,33)(H2,30,31,34)
InChIKeyZGNKDNOFWXAURY-UHFFFAOYSA-N
XLogP6.54
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-(2-propan-2-ylphenyl)urea
CID 3613341
4-[(4-ethyl-2-methoxyphenoxy)methyl]benzoic acid
CID 104637822
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid
CID 167861012
4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3588361
methyl 2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 55771702
1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3677795
4-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 120559289
3-fluoro-4-methoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 8756994
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
3-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 55381483
N-[(3,4-dimethoxyphenyl)methyl]-4-(phenoxymethyl)benzamide
CID 112789277

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 70120007) is 4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is ZGNKDNOFWXAURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-18(2)23-7-6-8-24(19(3)4)27(23)31-29(34)30-16-21-11-14-25(26(15-21)35-5)36-17-20-9-12-22(13-10-20)28(32)33/h6-15,18-19H,16-17H2,1-5H3,(H,32,33)(H2,30,31,34).
What are the key properties of 4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 490.60 g/mol, XLogP of 6.54, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 70120007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).