(Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid

C24H29NO4 — CID 5369834

IUPAC(Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
SMILESCC(C)(C)c1cc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H29NO4/c1-23(2,3)17-12-15(13-18(20(17)26)24(4,5)6)14-19(22(28)29)25-21(27)16-10-8-7-9-11-16/h7-14,26H,1-6H3,(H,25,27)(H,28,29)/b19-14-
InChIKeyVFFLISJRDLFPJE-RGEXLXHISA-N
MW395.50 g/mol
LogP4.84
Rot. Bonds4

About (Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid

(Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 5369834) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
PubChem CID5369834
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
SMILESCC(C)(C)c1cc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H29NO4/c1-23(2,3)17-12-15(13-18(20(17)26)24(4,5)6)14-19(22(28)29)25-21(27)16-10-8-7-9-11-16/h7-14,26H,1-6H3,(H,25,27)(H,28,29)/b19-14-
InChIKeyVFFLISJRDLFPJE-RGEXLXHISA-N
XLogP4.84
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzamido-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 6209896
(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 22148491
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
(E)-2-benzamidobut-2-enoic acid
CID 15472529
(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid
CID 10913942
(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157
2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
CID 4769146
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid
CID 173368528
2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 4768678
(Z)-2-benzamido-3-(2-hydroxy-3-phenylphenyl)prop-2-enoic acid
CID 58631482

Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid (CID 5369834) is (Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid is CC(C)(C)c1cc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of (Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is VFFLISJRDLFPJE-RGEXLXHISA-N. The full InChI is InChI=1S/C24H29NO4/c1-23(2,3)17-12-15(13-18(20(17)26)24(4,5)6)14-19(22(28)29)25-21(27)16-10-8-7-9-11-16/h7-14,26H,1-6H3,(H,25,27)(H,28,29)/b19-14-.
What are the key properties of (Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
(Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 395.50 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 5369834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).