(3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate

C30H35NO2 — CID 70505468

IUPAC(3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
SMILESC/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C30H35NO2/c1-21(15-22-10-12-23(13-11-22)16-24-9-8-14-31-20-24)28(32)33-27-18-25(29(2,3)4)17-26(19-27)30(5,6)7/h8-15,17-20H,16H2,1-7H3/b21-15+
InChIKeyJTANBUHWECMMFF-RCCKNPSSSA-N
MW441.62 g/mol
LogP7.28
Rot. Bonds5

About (3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate

(3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate (PubChem CID 70505468) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
PubChem CID70505468
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC Name(3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
SMILESC/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C30H35NO2/c1-21(15-22-10-12-23(13-11-22)16-24-9-8-14-31-20-24)28(32)33-27-18-25(29(2,3)4)17-26(19-27)30(5,6)7/h8-15,17-20H,16H2,1-7H3/b21-15+
InChIKeyJTANBUHWECMMFF-RCCKNPSSSA-N
XLogP7.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
CID 70505759
(Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid
CID 88717659
3-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoxy]butan-1-ol
CID 54295252
phenyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 174899385
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
3-benzylpyridine;formic acid
CID 174503454
(E)-2-methyl-3-[3-(pyridin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 13290144
ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate
CID 70479044
methyl 2-amino-5-(pyridin-3-ylmethyl)benzoate
CID 19381132
4-(pyridin-3-ylmethyl)phenol;hydrochloride
CID 13290136
ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
CID 88708255

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The IUPAC name of (3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate (CID 70505468) is (3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for (3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate is C/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The InChIKey is JTANBUHWECMMFF-RCCKNPSSSA-N. The full InChI is InChI=1S/C30H35NO2/c1-21(15-22-10-12-23(13-11-22)16-24-9-8-14-31-20-24)28(32)33-27-18-25(29(2,3)4)17-26(19-27)30(5,6)7/h8-15,17-20H,16H2,1-7H3/b21-15+.
What are the key properties of (3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
(3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate has a molecular weight of 441.62 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 70505468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).