methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate

C29H32N2O7 — CID 121356673

IUPACmethyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)c(OC(C)C)c2O)c(OC(C)C)c1
InChIInChI=1S/C29H32N2O7/c1-16(2)37-24-15-20(29(35)36-6)11-13-22(24)30-28(34)21-12-14-23(26(25(21)32)38-17(3)4)31-27(33)19-9-7-18(5)8-10-19/h7-17,32H,1-6H3,(H,30,34)(H,31,33)
InChIKeyUZJKNBHINWRLHH-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.57
Rot. Bonds9

About methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate

methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate (PubChem CID 121356673) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
PubChem CID121356673
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Namemethyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)c(OC(C)C)c2O)c(OC(C)C)c1
InChIInChI=1S/C29H32N2O7/c1-16(2)37-24-15-20(29(35)36-6)11-13-22(24)30-28(34)21-12-14-23(26(25(21)32)38-17(3)4)31-27(33)19-9-7-18(5)8-10-19/h7-17,32H,1-6H3,(H,30,34)(H,31,33)
InChIKeyUZJKNBHINWRLHH-UHFFFAOYSA-N
XLogP5.57
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate with MolForge

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Related Compounds

methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121360358
methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate
CID 119303142
4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide
CID 163123808
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
CID 170919107
methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 71745614
methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate
CID 71747766
4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid
CID 90646502
methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 24750545
3-methoxy-N-(4-methylphenyl)-4-propan-2-yloxybenzamide
CID 6457881
N-(2-hydroxy-4-methylphenyl)-4-propan-2-yloxybenzamide
CID 27681755
4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide
CID 163167263

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate?
The IUPAC name of methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate (CID 121356673) is methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate?
The canonical SMILES for methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate is COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)c(OC(C)C)c2O)c(OC(C)C)c1.
What is the InChIKey of methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate?
The InChIKey is UZJKNBHINWRLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-16(2)37-24-15-20(29(35)36-6)11-13-22(24)30-28(34)21-12-14-23(26(25(21)32)38-17(3)4)31-27(33)19-9-7-18(5)8-10-19/h7-17,32H,1-6H3,(H,30,34)(H,31,33).
What are the key properties of methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate?
methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate has a molecular weight of 520.58 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate is sourced from PubChem (CID 121356673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).