4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid

C29H40ClNO6 — CID 19348654

IUPAC4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid
SMILESCCCCC(CC(=O)Nc1cc(C(=O)O)ccc1C(C)(C)C)c1cc(Cl)c(OCCCOC)cc1OC
InChIInChI=1S/C29H40ClNO6/c1-7-8-10-19(21-17-23(30)26(18-25(21)36-6)37-14-9-13-35-5)16-27(32)31-24-15-20(28(33)34)11-12-22(24)29(2,3)4/h11-12,15,17-19H,7-10,13-14,16H2,1-6H3,(H,31,32)(H,33,34)
InChIKeyRGJQYYGIDUDHCJ-UHFFFAOYSA-N
MW534.09 g/mol
LogP7.06
Rot. Bonds14

About 4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid

4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid (PubChem CID 19348654) has the molecular formula C29H40ClNO6 and a molecular weight of 534.09 g/mol. Its IUPAC name is 4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid.

Molecular Properties

Compound Name4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid
PubChem CID19348654
Molecular FormulaC29H40ClNO6
Molecular Weight534.09 g/mol
Exact Mass533.25
IUPAC Name4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid
SMILESCCCCC(CC(=O)Nc1cc(C(=O)O)ccc1C(C)(C)C)c1cc(Cl)c(OCCCOC)cc1OC
InChIInChI=1S/C29H40ClNO6/c1-7-8-10-19(21-17-23(30)26(18-25(21)36-6)37-14-9-13-35-5)16-27(32)31-24-15-20(28(33)34)11-12-22(24)29(2,3)4/h11-12,15,17-19H,7-10,13-14,16H2,1-6H3,(H,31,32)(H,33,34)
InChIKeyRGJQYYGIDUDHCJ-UHFFFAOYSA-N
XLogP7.06
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.09
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid with MolForge

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Related Compounds

4-tert-butyl-3-[3-(5-chloro-2,4-dimethoxyphenyl)octanoylamino]benzamide
CID 19348673
methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate
CID 139784288
3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide
CID 19348476
5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide
CID 70284419
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)heptanoylamino]benzamide
CID 19348764
N-(2-tert-butyl-5-sulfamoylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)hexanamide
CID 139784447
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide
CID 19348745
4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid
CID 70284589

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid?
The IUPAC name of 4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid (CID 19348654) is 4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid.
What is the SMILES notation for 4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid?
The canonical SMILES for 4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid is CCCCC(CC(=O)Nc1cc(C(=O)O)ccc1C(C)(C)C)c1cc(Cl)c(OCCCOC)cc1OC.
What is the InChIKey of 4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid?
The InChIKey is RGJQYYGIDUDHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClNO6/c1-7-8-10-19(21-17-23(30)26(18-25(21)36-6)37-14-9-13-35-5)16-27(32)31-24-15-20(28(33)34)11-12-22(24)29(2,3)4/h11-12,15,17-19H,7-10,13-14,16H2,1-6H3,(H,31,32)(H,33,34).
What are the key properties of 4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid?
4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid has a molecular weight of 534.09 g/mol, XLogP of 7.06, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid is sourced from PubChem (CID 19348654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).