(2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C23H18Cl2O3 — CID 2437997

IUPAC(2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(\C(=O)OCc1c(Cl)cccc1Cl)c1ccccc1
InChIInChI=1S/C23H18Cl2O3/c1-27-22-13-6-5-10-17(22)14-18(16-8-3-2-4-9-16)23(26)28-15-19-20(24)11-7-12-21(19)25/h2-14H,15H2,1H3/b18-14-
InChIKeyGQBXLRJGMXOYFC-JXAWBTAJSA-N
MW413.30 g/mol
LogP6.29
Rot. Bonds6

About (2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

(2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 2437997) has the molecular formula C23H18Cl2O3 and a molecular weight of 413.30 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID2437997
Molecular FormulaC23H18Cl2O3
Molecular Weight413.30 g/mol
Exact Mass412.06
IUPAC Name(2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(\C(=O)OCc1c(Cl)cccc1Cl)c1ccccc1
InChIInChI=1S/C23H18Cl2O3/c1-27-22-13-6-5-10-17(22)14-18(16-8-3-2-4-9-16)23(26)28-15-19-20(24)11-7-12-21(19)25/h2-14H,15H2,1H3/b18-14-
InChIKeyGQBXLRJGMXOYFC-JXAWBTAJSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
[2-(4-chlorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3374107
(2-cyanophenyl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3897545
(2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 9271617
(4,5-dimethyl-1,3-oxazol-2-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 47821606
(2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 4291817
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448214
[2-(diethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602276
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 46675232
3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 24530646
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2460171
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2513845

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of (2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 2437997) is (2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(\C(=O)OCc1c(Cl)cccc1Cl)c1ccccc1.
What is the InChIKey of (2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is GQBXLRJGMXOYFC-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H18Cl2O3/c1-27-22-13-6-5-10-17(22)14-18(16-8-3-2-4-9-16)23(26)28-15-19-20(24)11-7-12-21(19)25/h2-14H,15H2,1H3/b18-14-.
What are the key properties of (2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
(2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 413.30 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 2437997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).