[4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide

C39H33N2O8- — CID 144733130

IUPAC[4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide
SMILESCOc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)O)c(C(=O)Nc4ccc([N-]C(=O)c5cc(C)ccc5C(=O)O)cc4)c3)cc2)cc1
InChIInChI=1S/C39H34N2O8/c1-23-5-19-31(37(44)45)33(21-23)35(42)40-26-10-12-27(13-11-26)41-36(43)34-22-30(18-20-32(34)38(46)47)49-29-16-8-25(9-17-29)39(2,3)24-6-14-28(48-4)15-7-24/h5-22H,1-4H3,(H4,40,41,42,43,44,45,46,47)/p-1
InChIKeyTXFDZAKIDXYJFV-UHFFFAOYSA-M
MW657.70 g/mol
LogP8.62
Rot. Bonds11

About [4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide

[4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide (PubChem CID 144733130) has the molecular formula C39H33N2O8- and a molecular weight of 657.70 g/mol. Its IUPAC name is [4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide.

Molecular Properties

Compound Name[4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide
PubChem CID144733130
Molecular FormulaC39H33N2O8-
Molecular Weight657.70 g/mol
Exact Mass657.22
IUPAC Name[4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide
SMILESCOc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)O)c(C(=O)Nc4ccc([N-]C(=O)c5cc(C)ccc5C(=O)O)cc4)c3)cc2)cc1
InChIInChI=1S/C39H34N2O8/c1-23-5-19-31(37(44)45)33(21-23)35(42)40-26-10-12-27(13-11-26)41-36(43)34-22-30(18-20-32(34)38(46)47)49-29-16-8-25(9-17-29)39(2,3)24-6-14-28(48-4)15-7-24/h5-22H,1-4H3,(H4,40,41,42,43,44,45,46,47)/p-1
InChIKeyTXFDZAKIDXYJFV-UHFFFAOYSA-M
XLogP8.62
TPSA153.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid
CID 20733227
N-(4-methoxyphenyl)-4-(4-methylphenoxy)benzamide
CID 16651033
4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
CID 67722518
2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid
CID 20733185
4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid
CID 169193143
4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid
CID 20750530
2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid
CID 137331119
4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid
CID 140551195
2-[4-[(4-methoxy-2-methylbenzoyl)amino]phenyl]-2-methylpropanoic acid
CID 119253814
4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid
CID 177464638
4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
CID 1249686
2-[2-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetyl]-4-methylbenzoic acid
CID 70897504

Frequently Asked Questions

What is the IUPAC name of [4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide?
The IUPAC name of [4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide (CID 144733130) is [4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide.
What is the SMILES notation for [4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide?
The canonical SMILES for [4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide is COc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)O)c(C(=O)Nc4ccc([N-]C(=O)c5cc(C)ccc5C(=O)O)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide?
The InChIKey is TXFDZAKIDXYJFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H34N2O8/c1-23-5-19-31(37(44)45)33(21-23)35(42)40-26-10-12-27(13-11-26)41-36(43)34-22-30(18-20-32(34)38(46)47)49-29-16-8-25(9-17-29)39(2,3)24-6-14-28(48-4)15-7-24/h5-22H,1-4H3,(H4,40,41,42,43,44,45,46,47)/p-1.
What are the key properties of [4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide?
[4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide has a molecular weight of 657.70 g/mol, XLogP of 8.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide is sourced from PubChem (CID 144733130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).