(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride

C20H16Cl2O4 — CID 102169357

IUPAC(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(OCCOc2ccc(/C=C/C(=O)Cl)cc2)cc1
InChIInChI=1S/C20H16Cl2O4/c21-19(23)11-5-15-1-7-17(8-2-15)25-13-14-26-18-9-3-16(4-10-18)6-12-20(22)24/h1-12H,13-14H2/b11-5+,12-6+
InChIKeyFUSQNXGGBNXFPK-YDWXAUTNSA-N
MW391.25 g/mol
LogP4.70
Rot. Bonds9

About (E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride

(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride (PubChem CID 102169357) has the molecular formula C20H16Cl2O4 and a molecular weight of 391.25 g/mol. Its IUPAC name is (E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride
PubChem CID102169357
Molecular FormulaC20H16Cl2O4
Molecular Weight391.25 g/mol
Exact Mass390.04
IUPAC Name(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(OCCOc2ccc(/C=C/C(=O)Cl)cc2)cc1
InChIInChI=1S/C20H16Cl2O4/c21-19(23)11-5-15-1-7-17(8-2-15)25-13-14-26-18-9-3-16(4-10-18)6-12-20(22)24/h1-12H,13-14H2/b11-5+,12-6+
InChIKeyFUSQNXGGBNXFPK-YDWXAUTNSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350
3-(4-phenoxyphenyl)prop-2-enoyl chloride
CID 142711517
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131847801
1,5-bis[4-(2-ethenoxyethoxy)phenyl]penta-1,4-dien-3-one
CID 54454949
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
(E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684573
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride (CID 102169357) is (E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride is O=C(Cl)/C=C/c1ccc(OCCOc2ccc(/C=C/C(=O)Cl)cc2)cc1.
What is the InChIKey of (E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride?
The InChIKey is FUSQNXGGBNXFPK-YDWXAUTNSA-N. The full InChI is InChI=1S/C20H16Cl2O4/c21-19(23)11-5-15-1-7-17(8-2-15)25-13-14-26-18-9-3-16(4-10-18)6-12-20(22)24/h1-12H,13-14H2/b11-5+,12-6+.
What are the key properties of (E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride?
(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride has a molecular weight of 391.25 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 102169357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).