[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

C35H36N2O7 — CID 118073961

IUPAC[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
SMILESCOc1cccc(CN(CCC2OCCO2)C(=O)c2ccc(COc3cccc(C(NC(=O)O)c4ccccc4)c3)cc2)c1
InChIInChI=1S/C35H36N2O7/c1-41-30-11-5-7-26(21-30)23-37(18-17-32-42-19-20-43-32)34(38)28-15-13-25(14-16-28)24-44-31-12-6-10-29(22-31)33(36-35(39)40)27-8-3-2-4-9-27/h2-16,21-22,32-33,36H,17-20,23-24H2,1H3,(H,39,40)
InChIKeyMABBYXWEXROVST-UHFFFAOYSA-N
MW596.68 g/mol
LogP6.04
Rot. Bonds13

About [[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 118073961) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is [[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

Compound Name[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
PubChem CID118073961
Molecular FormulaC35H36N2O7
Molecular Weight596.68 g/mol
Exact Mass596.25
IUPAC Name[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
SMILESCOc1cccc(CN(CCC2OCCO2)C(=O)c2ccc(COc3cccc(C(NC(=O)O)c4ccccc4)c3)cc2)c1
InChIInChI=1S/C35H36N2O7/c1-41-30-11-5-7-26(21-30)23-37(18-17-32-42-19-20-43-32)34(38)28-15-13-25(14-16-28)24-44-31-12-6-10-29(22-31)33(36-35(39)40)27-8-3-2-4-9-27/h2-16,21-22,32-33,36H,17-20,23-24H2,1H3,(H,39,40)
InChIKeyMABBYXWEXROVST-UHFFFAOYSA-N
XLogP6.04
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid with MolForge

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Related Compounds

tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 155664231
3-methoxy-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42725516
N-(2-morpholin-4-ylethyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42704967
4-ethyl-N-(3-morpholin-4-ylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42705023
ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912851
3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 66913001
N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylmethoxyphenyl)acetamide
CID 13406973
3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid
CID 90203280
2-(3-methoxyphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 51187291
methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate
CID 144638944
ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912964
N-(3-aminopropyl)-3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]-4-phenylmethoxybenzamide
CID 143404891

Frequently Asked Questions

What is the IUPAC name of [[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?
The IUPAC name of [[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 118073961) is [[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.
What is the SMILES notation for [[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?
The canonical SMILES for [[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is COc1cccc(CN(CCC2OCCO2)C(=O)c2ccc(COc3cccc(C(NC(=O)O)c4ccccc4)c3)cc2)c1.
What is the InChIKey of [[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?
The InChIKey is MABBYXWEXROVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O7/c1-41-30-11-5-7-26(21-30)23-37(18-17-32-42-19-20-43-32)34(38)28-15-13-25(14-16-28)24-44-31-12-6-10-29(22-31)33(36-35(39)40)27-8-3-2-4-9-27/h2-16,21-22,32-33,36H,17-20,23-24H2,1H3,(H,39,40).
What are the key properties of [[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?
[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 596.68 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 118073961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).