[(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate

C21H25NO5 — CID 145100230

IUPAC[(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
SMILESCC(/C=C\COCc1ccccc1)OC(=O)/C=C/C1=CCCC([N+](=O)[O-])C1
InChIInChI=1S/C21H25NO5/c1-17(7-6-14-26-16-19-8-3-2-4-9-19)27-21(23)13-12-18-10-5-11-20(15-18)22(24)25/h2-4,6-10,12-13,17,20H,5,11,14-16H2,1H3/b7-6-,13-12+
InChIKeyLDOPOZUXSMVSGH-NQFDUOLLSA-N
MW371.43 g/mol
LogP4.00
Rot. Bonds9

About [(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate

[(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate (PubChem CID 145100230) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Name[(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
PubChem CID145100230
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
SMILESCC(/C=C\COCc1ccccc1)OC(=O)/C=C/C1=CCCC([N+](=O)[O-])C1
InChIInChI=1S/C21H25NO5/c1-17(7-6-14-26-16-19-8-3-2-4-9-19)27-21(23)13-12-18-10-5-11-20(15-18)22(24)25/h2-4,6-10,12-13,17,20H,5,11,14-16H2,1H3/b7-6-,13-12+
InChIKeyLDOPOZUXSMVSGH-NQFDUOLLSA-N
XLogP4.00
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate
CID 91379047
(Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid
CID 143261548
benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate
CID 59426502
benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate
CID 20782587
[(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate
CID 88912314
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
[(E)-pent-3-en-2-yl] (E)-3-(cyclohexen-1-yl)prop-2-enoate
CID 20709372
(2E,4E)-N-[(Z)-5-phenylmethoxypent-3-en-2-yl]hexa-2,4-dienamide
CID 130351668
[(E,2S)-4-nitrobut-3-en-2-yl]oxymethylbenzene
CID 10910719
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
(E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid
CID 54578512
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate?
The IUPAC name of [(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate (CID 145100230) is [(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for [(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for [(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate is CC(/C=C\COCc1ccccc1)OC(=O)/C=C/C1=CCCC([N+](=O)[O-])C1.
What is the InChIKey of [(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate?
The InChIKey is LDOPOZUXSMVSGH-NQFDUOLLSA-N. The full InChI is InChI=1S/C21H25NO5/c1-17(7-6-14-26-16-19-8-3-2-4-9-19)27-21(23)13-12-18-10-5-11-20(15-18)22(24)25/h2-4,6-10,12-13,17,20H,5,11,14-16H2,1H3/b7-6-,13-12+.
What are the key properties of [(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate?
[(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate has a molecular weight of 371.43 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 145100230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).