prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate

C19H16ClNO5 — CID 91684908

IUPACprop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C19H16ClNO5/c1-2-11-25-19(22)10-6-14-5-9-18(17(20)12-14)26-13-15-3-7-16(8-4-15)21(23)24/h2-10,12H,1,11,13H2/b10-6+
InChIKeyAQRPHKJBVQGNLT-UXBLZVDNSA-N
MW373.79 g/mol
LogP4.57
Rot. Bonds8

About prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate

prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91684908) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91684908
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Nameprop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C19H16ClNO5/c1-2-11-25-19(22)10-6-14-5-9-18(17(20)12-14)26-13-15-3-7-16(8-4-15)21(23)24/h2-10,12H,1,11,13H2/b10-6+
InChIKeyAQRPHKJBVQGNLT-UXBLZVDNSA-N
XLogP4.57
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91685568
prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684856
(E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91684890
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
prop-2-enyl (E)-3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate
CID 91685630
prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate
CID 91687047
prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684865
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126321368
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684714
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]propanehydrazide
CID 91686949

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate (CID 91684908) is prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate is C=CCOC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1.
What is the InChIKey of prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is AQRPHKJBVQGNLT-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-2-11-25-19(22)10-6-14-5-9-18(17(20)12-14)26-13-15-3-7-16(8-4-15)21(23)24/h2-10,12H,1,11,13H2/b10-6+.
What are the key properties of prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate?
prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 373.79 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91684908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).