4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid

C24H28N2O6 — CID 67066562

IUPAC4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid
SMILESCOC=CC(=O)NC(=O)Nc1cc(-c2ccc(C(=O)O)cc2C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C24H28N2O6/c1-14-11-15(22(28)29)7-8-17(14)18-12-16(13-19(21(18)32-6)24(2,3)4)25-23(30)26-20(27)9-10-31-5/h7-13H,1-6H3,(H,28,29)(H2,25,26,27,30)
InChIKeyZQYIIEGCYLNBJN-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.47
Rot. Bonds6

About 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid

4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid (PubChem CID 67066562) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid
PubChem CID67066562
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid
SMILESCOC=CC(=O)NC(=O)Nc1cc(-c2ccc(C(=O)O)cc2C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C24H28N2O6/c1-14-11-15(22(28)29)7-8-17(14)18-12-16(13-19(21(18)32-6)24(2,3)4)25-23(30)26-20(27)9-10-31-5/h7-13H,1-6H3,(H,28,29)(H2,25,26,27,30)
InChIKeyZQYIIEGCYLNBJN-UHFFFAOYSA-N
XLogP4.47
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate
CID 77220223
N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide
CID 76602086
(E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide
CID 144982494
(E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide;ethane
CID 144982493
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
4-(2,4-dimethoxyphenyl)-3-methylbenzoic acid
CID 53227204
1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea
CID 46931799
3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390
4-(4-chloro-2-methoxyphenyl)-3-methylbenzoic acid
CID 53227532
3-(4-methoxy-2-methylphenyl)-4-methylbenzoic acid
CID 81476317
(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746437
4-(2-fluoro-3-methoxyphenyl)-3-methylbenzoic acid
CID 53226448

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid (CID 67066562) is 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid is COC=CC(=O)NC(=O)Nc1cc(-c2ccc(C(=O)O)cc2C)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid?
The InChIKey is ZQYIIEGCYLNBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-14-11-15(22(28)29)7-8-17(14)18-12-16(13-19(21(18)32-6)24(2,3)4)25-23(30)26-20(27)9-10-31-5/h7-13H,1-6H3,(H,28,29)(H2,25,26,27,30).
What are the key properties of 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid?
4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid has a molecular weight of 440.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 67066562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).