2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid

C26H33NO4 — CID 139632964

IUPAC2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid
SMILESCOc1c(C(C)(C)C)cc(C=CC(=O)N(C)c2ccccc2C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C26H33NO4/c1-25(2,3)19-15-17(16-20(23(19)31-8)26(4,5)6)13-14-22(28)27(7)21-12-10-9-11-18(21)24(29)30/h9-16H,1-8H3,(H,29,30)
InChIKeyFEEQOISRVFLDEB-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.66
Rot. Bonds5

About 2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid

2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid (PubChem CID 139632964) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid
PubChem CID139632964
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid
SMILESCOc1c(C(C)(C)C)cc(C=CC(=O)N(C)c2ccccc2C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C26H33NO4/c1-25(2,3)19-15-17(16-20(23(19)31-8)26(4,5)6)13-14-22(28)27(7)21-12-10-9-11-18(21)24(29)30/h9-16H,1-8H3,(H,29,30)
InChIKeyFEEQOISRVFLDEB-UHFFFAOYSA-N
XLogP5.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-ditert-butyl-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 69494372
2-[methyl-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43242118
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]benzoate
CID 43409527
(E)-3-(4-aminophenyl)-N-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 115343890
2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid
CID 55102859
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693
2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid
CID 64677769
2-[3-methoxypropanoyl(methyl)amino]benzoic acid
CID 55023389
2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
CID 89356550

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid?
The IUPAC name of 2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid (CID 139632964) is 2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid is COc1c(C(C)(C)C)cc(C=CC(=O)N(C)c2ccccc2C(=O)O)cc1C(C)(C)C.
What is the InChIKey of 2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid?
The InChIKey is FEEQOISRVFLDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-25(2,3)19-15-17(16-20(23(19)31-8)26(4,5)6)13-14-22(28)27(7)21-12-10-9-11-18(21)24(29)30/h9-16H,1-8H3,(H,29,30).
What are the key properties of 2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid?
2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid has a molecular weight of 423.55 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoyl-methylamino]benzoic acid is sourced from PubChem (CID 139632964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).