oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile

C20H21NO3 — CID 87637288

IUPACoxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile
SMILESC=C(C(=O)OCC1CO1)C1(C=Cc2ccccc2)CC1.C=CC#N
InChIInChI=1S/C17H18O3.C3H3N/c1-13(16(18)20-12-15-11-19-15)17(9-10-17)8-7-14-5-3-2-4-6-14;1-2-3-4/h2-8,15H,1,9-12H2;2H,1H2
InChIKeyCTVCZJVKXJKOJZ-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.67
Rot. Bonds6

About oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile

oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile (PubChem CID 87637288) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile
PubChem CID87637288
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameoxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile
SMILESC=C(C(=O)OCC1CO1)C1(C=Cc2ccccc2)CC1.C=CC#N
InChIInChI=1S/C17H18O3.C3H3N/c1-13(16(18)20-12-15-11-19-15)17(9-10-17)8-7-14-5-3-2-4-6-14;1-2-3-4/h2-8,15H,1,9-12H2;2H,1H2
InChIKeyCTVCZJVKXJKOJZ-UHFFFAOYSA-N
XLogP3.67
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.67
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 175243569
hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87932793
buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene
CID 174763598
2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
CID 159846349
2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87902348
oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione
CID 86748319
1,2-bis(ethenyl)benzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;propa-1,2-diene
CID 174901065
oxiran-2-ylmethyl 2-methyl-3-phenylpenta-2,4-dienoate
CID 174825427
oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine
CID 175327746
4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 121482236
4-phenylbut-3-enoic acid;prop-2-enenitrile
CID 67360679
N,N-dimethylprop-2-enamide;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
CID 170852424

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile?
The IUPAC name of oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile (CID 87637288) is oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile.
What is the SMILES notation for oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile?
The canonical SMILES for oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile is C=C(C(=O)OCC1CO1)C1(C=Cc2ccccc2)CC1.C=CC#N.
What is the InChIKey of oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile?
The InChIKey is CTVCZJVKXJKOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3.C3H3N/c1-13(16(18)20-12-15-11-19-15)17(9-10-17)8-7-14-5-3-2-4-6-14;1-2-3-4/h2-8,15H,1,9-12H2;2H,1H2.
What are the key properties of oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile?
oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile has a molecular weight of 323.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-[1-(2-phenylethenyl)cyclopropyl]prop-2-enoate;prop-2-enenitrile is sourced from PubChem (CID 87637288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).