propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate

C21H21NO3 — CID 18230863

IUPACpropan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1ccc(COc2ccc(/C=C(\C#N)C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C21H21NO3/c1-15(2)25-21(23)19(13-22)12-17-8-10-20(11-9-17)24-14-18-6-4-16(3)5-7-18/h4-12,15H,14H2,1-3H3/b19-12+
InChIKeyVSCQZAGLVWDHGY-XDHOZWIPSA-N
MW335.40 g/mol
LogP4.43
Rot. Bonds6

About propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate

propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 18230863) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
PubChem CID18230863
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namepropan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1ccc(COc2ccc(/C=C(\C#N)C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C21H21NO3/c1-15(2)25-21(23)19(13-22)12-17-8-10-20(11-9-17)24-14-18-6-4-16(3)5-7-18/h4-12,15H,14H2,1-3H3/b19-12+
InChIKeyVSCQZAGLVWDHGY-XDHOZWIPSA-N
XLogP4.43
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
(E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 7801676
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
(Z)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 124646685
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884613
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 167287450

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate (CID 18230863) is propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate is Cc1ccc(COc2ccc(/C=C(\C#N)C(=O)OC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is VSCQZAGLVWDHGY-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H21NO3/c1-15(2)25-21(23)19(13-22)12-17-8-10-20(11-9-17)24-14-18-6-4-16(3)5-7-18/h4-12,15H,14H2,1-3H3/b19-12+.
What are the key properties of propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 335.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 18230863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).