methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate

C16H11Cl2NO5 — CID 19594562

IUPACmethyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11Cl2NO5/c1-23-16(20)7-3-10-2-5-15(13(8-10)19(21)22)24-14-6-4-11(17)9-12(14)18/h2-9H,1H3/b7-3+
InChIKeyJKAQJWBRJCGNEB-XVNBXDOJSA-N
MW368.17 g/mol
LogP4.88
Rot. Bonds5

About methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate (PubChem CID 19594562) has the molecular formula C16H11Cl2NO5 and a molecular weight of 368.17 g/mol. Its IUPAC name is methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate
PubChem CID19594562
Molecular FormulaC16H11Cl2NO5
Molecular Weight368.17 g/mol
Exact Mass367.00
IUPAC Namemethyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11Cl2NO5/c1-23-16(20)7-3-10-2-5-15(13(8-10)19(21)22)24-14-6-4-11(17)9-12(14)18/h2-9H,1H3/b7-3+
InChIKeyJKAQJWBRJCGNEB-XVNBXDOJSA-N
XLogP4.88
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
(E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid
CID 5399154
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 123651664
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enehydrazide
CID 91684043
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
3-chloro-4-(4-chloro-2-nitrophenoxy)aniline
CID 174492960
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate (CID 19594562) is methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate?
The InChIKey is JKAQJWBRJCGNEB-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H11Cl2NO5/c1-23-16(20)7-3-10-2-5-15(13(8-10)19(21)22)24-14-6-4-11(17)9-12(14)18/h2-9H,1H3/b7-3+.
What are the key properties of methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate has a molecular weight of 368.17 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 19594562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).