4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid

C51H50N2O10 — CID 177268642

IUPAC4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid
SMILESCCC(C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)O)cc3OCc3ccccc3)c(OCc3ccccc3)c2)cc1OCCC(C)C
InChIInChI=1S/C51H50N2O10/c1-5-33(4)63-47-29-39(51(58)59)19-23-43(47)53-48(54)40-20-16-36(26-44(40)60-25-24-32(2)3)37-17-21-41(45(27-37)61-30-34-12-8-6-9-13-34)49(55)52-42-22-18-38(50(56)57)28-46(42)62-31-35-14-10-7-11-15-35/h6-23,26-29,32-33H,5,24-25,30-31H2,1-4H3,(H,52,55)(H,53,54)(H,56,57)(H,58,59)
InChIKeyAEXARAZYBWWDFX-UHFFFAOYSA-N
MW850.97 g/mol
LogP11.01
Rot. Bonds20

About 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid

4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid (PubChem CID 177268642) has the molecular formula C51H50N2O10 and a molecular weight of 850.97 g/mol. Its IUPAC name is 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid
PubChem CID177268642
Molecular FormulaC51H50N2O10
Molecular Weight850.97 g/mol
Exact Mass850.35
IUPAC Name4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid
SMILESCCC(C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)O)cc3OCc3ccccc3)c(OCc3ccccc3)c2)cc1OCCC(C)C
InChIInChI=1S/C51H50N2O10/c1-5-33(4)63-47-29-39(51(58)59)19-23-43(47)53-48(54)40-20-16-36(26-44(40)60-25-24-32(2)3)37-17-21-41(45(27-37)61-30-34-12-8-6-9-13-34)49(55)52-42-22-18-38(50(56)57)28-46(42)62-31-35-14-10-7-11-15-35/h6-23,26-29,32-33H,5,24-25,30-31H2,1-4H3,(H,52,55)(H,53,54)(H,56,57)(H,58,59)
InChIKeyAEXARAZYBWWDFX-UHFFFAOYSA-N
XLogP11.01
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.97
LogP ≤ 511.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid with MolForge

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Related Compounds

4-[[4-[4-[(2-butan-2-yloxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-phenylmethoxybenzoic acid
CID 177268643
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
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
4-anilino-3-phenylmethoxybenzoic acid
CID 123431173
N-methyl-2-[[2-(3-methylbutoxy)benzoyl]amino]benzamide
CID 17354028
2-phenylmethoxy-N,4-dipyridin-4-ylbenzamide
CID 135143390
2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid
CID 54856145
N-[4-[[4-(butylcarbamoyl)-2-[(4-methylphenyl)methoxy]phenyl]carbamoyl]-2-propan-2-yloxyphenyl]-4-methyl-3-phenylmethoxybenzamide
CID 71201807
N-(4-methyl-2-phenylmethoxyphenyl)-4-nitrobenzamide
CID 22010922
2-(3-methylbutoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 4943480
N-(4-benzamido-3-phenylmethoxyphenyl)benzamide
CID 5314877

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid?
The IUPAC name of 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid (CID 177268642) is 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid?
The canonical SMILES for 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid is CCC(C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)O)cc3OCc3ccccc3)c(OCc3ccccc3)c2)cc1OCCC(C)C.
What is the InChIKey of 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid?
The InChIKey is AEXARAZYBWWDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50N2O10/c1-5-33(4)63-47-29-39(51(58)59)19-23-43(47)53-48(54)40-20-16-36(26-44(40)60-25-24-32(2)3)37-17-21-41(45(27-37)61-30-34-12-8-6-9-13-34)49(55)52-42-22-18-38(50(56)57)28-46(42)62-31-35-14-10-7-11-15-35/h6-23,26-29,32-33H,5,24-25,30-31H2,1-4H3,(H,52,55)(H,53,54)(H,56,57)(H,58,59).
What are the key properties of 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid?
4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid has a molecular weight of 850.97 g/mol, XLogP of 11.01, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-(3-methylbutoxy)phenyl]-2-phenylmethoxybenzoyl]amino]-3-phenylmethoxybenzoic acid is sourced from PubChem (CID 177268642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).