3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid

C35H36N2O5 — CID 66990471

IUPAC3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
SMILESCC(C)(C)c1c(-c2ccccc2)ccc(C(=O)O)c1NC(=O)c1cc(N2CCOCC2)ccc1OCc1ccccc1
InChIInChI=1S/C35H36N2O5/c1-35(2,3)31-27(25-12-8-5-9-13-25)15-16-28(34(39)40)32(31)36-33(38)29-22-26(37-18-20-41-21-19-37)14-17-30(29)42-23-24-10-6-4-7-11-24/h4-17,22H,18-21,23H2,1-3H3,(H,36,38)(H,39,40)
InChIKeyCSZKXNMWPHYGKW-UHFFFAOYSA-N
MW564.68 g/mol
LogP7.02
Rot. Bonds8

About 3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid

3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid (PubChem CID 66990471) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
PubChem CID66990471
Molecular FormulaC35H36N2O5
Molecular Weight564.68 g/mol
Exact Mass564.26
IUPAC Name3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
SMILESCC(C)(C)c1c(-c2ccccc2)ccc(C(=O)O)c1NC(=O)c1cc(N2CCOCC2)ccc1OCc1ccccc1
InChIInChI=1S/C35H36N2O5/c1-35(2,3)31-27(25-12-8-5-9-13-25)15-16-28(34(39)40)32(31)36-33(38)29-22-26(37-18-20-41-21-19-37)14-17-30(29)42-23-24-10-6-4-7-11-24/h4-17,22H,18-21,23H2,1-3H3,(H,36,38)(H,39,40)
InChIKeyCSZKXNMWPHYGKW-UHFFFAOYSA-N
XLogP7.02
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-morpholin-4-yl-2-phenylmethoxybenzoic acid
CID 139820308
3-[(2-methyl-4-morpholin-4-ylphenyl)carbamoyl]-4-phenylbenzoic acid
CID 90893627
2-butoxy-5-morpholin-4-ylbenzoic acid
CID 70668670
5-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
CID 155561624
N-(5-chloro-2-cyanophenyl)-2-phenylmethoxy-5-piperidin-1-ylbenzamide
CID 66989829
2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid
CID 70857388
ethyl 3-[(4-morpholin-4-ylphenyl)carbamoyl]-4-phenylbenzoate
CID 90833267
N-(2-acetyl-4-morpholin-4-ylphenyl)-4-phenylbenzamide
CID 71711464
2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
CID 67456646
N-(2-acetyl-4-morpholin-4-ylphenyl)-2-methoxybenzamide
CID 66659181
5-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoic acid
CID 2985527
N-benzyl-4-morpholin-4-yl-2-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 58805203

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid?
The IUPAC name of 3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid (CID 66990471) is 3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid.
What is the SMILES notation for 3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid?
The canonical SMILES for 3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid is CC(C)(C)c1c(-c2ccccc2)ccc(C(=O)O)c1NC(=O)c1cc(N2CCOCC2)ccc1OCc1ccccc1.
What is the InChIKey of 3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid?
The InChIKey is CSZKXNMWPHYGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-35(2,3)31-27(25-12-8-5-9-13-25)15-16-28(34(39)40)32(31)36-33(38)29-22-26(37-18-20-41-21-19-37)14-17-30(29)42-23-24-10-6-4-7-11-24/h4-17,22H,18-21,23H2,1-3H3,(H,36,38)(H,39,40).
What are the key properties of 3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid?
3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid has a molecular weight of 564.68 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[(5-morpholin-4-yl-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid is sourced from PubChem (CID 66990471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).