prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate

C19H16Cl2O4 — CID 91683453

IUPACprop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate
SMILESC#CCOC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1
InChIInChI=1S/C19H16Cl2O4/c1-3-9-24-19(22)14-6-8-17(18(11-14)23-4-2)25-12-13-5-7-15(20)16(21)10-13/h1,5-8,10-11H,4,9,12H2,2H3
InChIKeyDYABVUNVZJIPKA-UHFFFAOYSA-N
MW379.24 g/mol
LogP4.76
Rot. Bonds7

About prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate

prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate (PubChem CID 91683453) has the molecular formula C19H16Cl2O4 and a molecular weight of 379.24 g/mol. Its IUPAC name is prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate
PubChem CID91683453
Molecular FormulaC19H16Cl2O4
Molecular Weight379.24 g/mol
Exact Mass378.04
IUPAC Nameprop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate
SMILESC#CCOC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1
InChIInChI=1S/C19H16Cl2O4/c1-3-9-24-19(22)14-6-8-17(18(11-14)23-4-2)25-12-13-5-7-15(20)16(21)10-13/h1,5-8,10-11H,4,9,12H2,2H3
InChIKeyDYABVUNVZJIPKA-UHFFFAOYSA-N
XLogP4.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate
CID 91683409
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988291
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
1,2-dichloro-4-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]benzene
CID 29009783
4-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzamide
CID 6458100
3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4220929
ethyl 3,4-diethoxybenzoate
CID 586407
methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate
CID 43380152
propyl 3-ethoxy-4-[(4-methylphenyl)methoxy]benzoate
CID 82186309
(2-ethoxyphenyl) 3,4-dichlorobenzoate
CID 733877
3-chloro-4-[(3,4-dichlorophenyl)methoxy]benzamide
CID 91683401
3-[(3,4-dichlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311939

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate?
The IUPAC name of prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate (CID 91683453) is prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate.
What is the SMILES notation for prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate?
The canonical SMILES for prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate is C#CCOC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1.
What is the InChIKey of prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate?
The InChIKey is DYABVUNVZJIPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2O4/c1-3-9-24-19(22)14-6-8-17(18(11-14)23-4-2)25-12-13-5-7-15(20)16(21)10-13/h1,5-8,10-11H,4,9,12H2,2H3.
What are the key properties of prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate?
prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate has a molecular weight of 379.24 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate is sourced from PubChem (CID 91683453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).