4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid

C48H54N2O8 — CID 177268643

IUPAC4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid
SMILESCCC(C)COc1cc(-c2ccc(C(=O)Nc3ccccc3OC(C)CC)c(OCCC(C)C)c2)ccc1C(=O)Nc1ccc(C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C48H54N2O8/c1-7-32(5)29-56-44-27-36(19-22-39(44)47(52)50-41-23-20-37(48(53)54)28-45(41)57-30-34-14-10-9-11-15-34)35-18-21-38(43(26-35)55-25-24-31(3)4)46(51)49-40-16-12-13-17-42(40)58-33(6)8-2/h9-23,26-28,31-33H,7-8,24-25,29-30H2,1-6H3,(H,49,51)(H,50,52)(H,53,54)
InChIKeyADDFNUZDPUYKON-UHFFFAOYSA-N
MW786.97 g/mol
LogP11.16
Rot. Bonds20

About 4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid

4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid (PubChem CID 177268643) has the molecular formula C48H54N2O8 and a molecular weight of 786.97 g/mol. Its IUPAC name is 4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid
PubChem CID177268643
Molecular FormulaC48H54N2O8
Molecular Weight786.97 g/mol
Exact Mass786.39
IUPAC Name4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid
SMILESCCC(C)COc1cc(-c2ccc(C(=O)Nc3ccccc3OC(C)CC)c(OCCC(C)C)c2)ccc1C(=O)Nc1ccc(C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C48H54N2O8/c1-7-32(5)29-56-44-27-36(19-22-39(44)47(52)50-41-23-20-37(48(53)54)28-45(41)57-30-34-14-10-9-11-15-34)35-18-21-38(43(26-35)55-25-24-31(3)4)46(51)49-40-16-12-13-17-42(40)58-33(6)8-2/h9-23,26-28,31-33H,7-8,24-25,29-30H2,1-6H3,(H,49,51)(H,50,52)(H,53,54)
InChIKeyADDFNUZDPUYKON-UHFFFAOYSA-N
XLogP11.16
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.97
LogP ≤ 511.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid
CID 177268642
4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid
CID 177268645
4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17141656
N-methyl-2-[[2-(3-methylbutoxy)benzoyl]amino]benzamide
CID 17354028
3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131491
2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid
CID 54856145
N-(3,4-dimethylphenyl)-2-[[2-(3-methylbutoxy)benzoyl]amino]benzamide
CID 4943608
2-(3-methylbutoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 4943480
N-[2-(difluoromethoxy)phenyl]-4-phenylmethoxybenzamide
CID 2953331
N'-benzoyl-2-(3-methylbutoxy)benzohydrazide
CID 4944041
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
4-anilino-3-phenylmethoxybenzoic acid
CID 123431173

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid?
The IUPAC name of 4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid (CID 177268643) is 4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid?
The canonical SMILES for 4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid is CCC(C)COc1cc(-c2ccc(C(=O)Nc3ccccc3OC(C)CC)c(OCCC(C)C)c2)ccc1C(=O)Nc1ccc(C(=O)O)cc1OCc1ccccc1.
What is the InChIKey of 4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid?
The InChIKey is ADDFNUZDPUYKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N2O8/c1-7-32(5)29-56-44-27-36(19-22-39(44)47(52)50-41-23-20-37(48(53)54)28-45(41)57-30-34-14-10-9-11-15-34)35-18-21-38(43(26-35)55-25-24-31(3)4)46(51)49-40-16-12-13-17-42(40)58-33(6)8-2/h9-23,26-28,31-33H,7-8,24-25,29-30H2,1-6H3,(H,49,51)(H,50,52)(H,53,54).
What are the key properties of 4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid?
4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid has a molecular weight of 786.97 g/mol, XLogP of 11.16, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid is sourced from PubChem (CID 177268643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).