ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid

C25H36N2O7 — CID 91202780

IUPACethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid
SMILESCC.CC.COc1cccc(C(=O)O)c1NC(=O)c1cccc(OC)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24N2O7.2C2H6/c1-21(2,3)30-20(27)23-16-12(8-6-10-14(16)28-4)18(24)22-17-13(19(25)26)9-7-11-15(17)29-5;2*1-2/h6-11H,1-5H3,(H,22,24)(H,23,27)(H,25,26);2*1-2H3
InChIKeyCHOQWRJAENRXDA-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.05
Rot. Bonds6

About ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid

ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid (PubChem CID 91202780) has the molecular formula C25H36N2O7 and a molecular weight of 476.57 g/mol. Its IUPAC name is ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Nameethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid
PubChem CID91202780
Molecular FormulaC25H36N2O7
Molecular Weight476.57 g/mol
Exact Mass476.25
IUPAC Nameethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid
SMILESCC.CC.COc1cccc(C(=O)O)c1NC(=O)c1cccc(OC)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24N2O7.2C2H6/c1-21(2,3)30-20(27)23-16-12(8-6-10-14(16)28-4)18(24)22-17-13(19(25)26)9-7-11-15(17)29-5;2*1-2/h6-11H,1-5H3,(H,22,24)(H,23,27)(H,25,26);2*1-2H3
InChIKeyCHOQWRJAENRXDA-UHFFFAOYSA-N
XLogP6.05
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
CID 15033884
3-methoxy-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid
CID 22046696
tert-butyl N-[2-methoxy-6-(2-oxopropyl)phenyl]carbamate
CID 175297517
N-[2-[[2-[(2-acetyl-6-methoxyphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-6-methoxyphenyl]-2-amino-3-methoxybenzamide;ethane
CID 91562897
2-[(2-benzylbenzoyl)amino]-3-methoxybenzoic acid
CID 139785553
tert-butyl N-[2-(5-chloropyridine-2-carbonyl)-6-methoxyphenyl]carbamate
CID 86713384
(2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 123505994
methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 69368154
tert-butyl N-(2-hydroxy-3-methoxyphenyl)carbamate
CID 10955644
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
tert-butyl N-(2-iodo-3-methoxyphenyl)carbamate
CID 10760197
3-methoxy-2-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 118913463

Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid?
The IUPAC name of ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid (CID 91202780) is ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid.
What is the SMILES notation for ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid?
The canonical SMILES for ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid is CC.CC.COc1cccc(C(=O)O)c1NC(=O)c1cccc(OC)c1NC(=O)OC(C)(C)C.
What is the InChIKey of ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid?
The InChIKey is CHOQWRJAENRXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7.2C2H6/c1-21(2,3)30-20(27)23-16-12(8-6-10-14(16)28-4)18(24)22-17-13(19(25)26)9-7-11-15(17)29-5;2*1-2/h6-11H,1-5H3,(H,22,24)(H,23,27)(H,25,26);2*1-2H3.
What are the key properties of ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid?
ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid has a molecular weight of 476.57 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 91202780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).