methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate

C24H28N2O6 — CID 77220223

IUPACmethyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate
SMILESCOC=CC(=O)NC(=O)Nc1cc(-c2ccc(C(=O)OC)cc2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C24H28N2O6/c1-24(2,3)19-14-17(25-23(29)26-20(27)11-12-30-4)13-18(21(19)31-5)15-7-9-16(10-8-15)22(28)32-6/h7-14H,1-6H3,(H2,25,26,27,29)
InChIKeyNULNAODATVEDKO-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.25
Rot. Bonds6

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

methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate (PubChem CID 77220223) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate
PubChem CID77220223
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Namemethyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate
SMILESCOC=CC(=O)NC(=O)Nc1cc(-c2ccc(C(=O)OC)cc2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C24H28N2O6/c1-24(2,3)19-14-17(25-23(29)26-20(27)11-12-30-4)13-18(21(19)31-5)15-7-9-16(10-8-15)22(28)32-6/h7-14H,1-6H3,(H2,25,26,27,29)
InChIKeyNULNAODATVEDKO-UHFFFAOYSA-N
XLogP4.25
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid
CID 67066562
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
1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea
CID 46931799
1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea
CID 46931909
(E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide
CID 118612688
methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate
CID 67645384
methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate
CID 53423752
2-methoxy-3-(4-methoxycarbonylphenyl)benzoic acid
CID 53227127
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid
CID 132537880

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate?
The IUPAC name of methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate (CID 77220223) is methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate?
The canonical SMILES for methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate is COC=CC(=O)NC(=O)Nc1cc(-c2ccc(C(=O)OC)cc2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate?
The InChIKey is NULNAODATVEDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-24(2,3)19-14-17(25-23(29)26-20(27)11-12-30-4)13-18(21(19)31-5)15-7-9-16(10-8-15)22(28)32-6/h7-14H,1-6H3,(H2,25,26,27,29).
What are the key properties of methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate?
methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate has a molecular weight of 440.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate is sourced from PubChem (CID 77220223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).