bis[(4-chlorophenyl)methyl] but-2-enedioate

C18H14Cl2O4 — CID 54391638

IUPACbis[(4-chlorophenyl)methyl] but-2-enedioate
SMILESO=C(C=CC(=O)OCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2O4/c19-15-5-1-13(2-6-15)11-23-17(21)9-10-18(22)24-12-14-3-7-16(20)8-4-14/h1-10H,11-12H2
InChIKeyVHAQXZLNWBZPFJ-UHFFFAOYSA-N
MW365.21 g/mol
LogP4.34
Rot. Bonds6

About bis[(4-chlorophenyl)methyl] but-2-enedioate

bis[(4-chlorophenyl)methyl] but-2-enedioate (PubChem CID 54391638) has the molecular formula C18H14Cl2O4 and a molecular weight of 365.21 g/mol. Its IUPAC name is bis[(4-chlorophenyl)methyl] but-2-enedioate.

Molecular Properties

Compound Namebis[(4-chlorophenyl)methyl] but-2-enedioate
PubChem CID54391638
Molecular FormulaC18H14Cl2O4
Molecular Weight365.21 g/mol
Exact Mass364.03
IUPAC Namebis[(4-chlorophenyl)methyl] but-2-enedioate
SMILESO=C(C=CC(=O)OCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2O4/c19-15-5-1-13(2-6-15)11-23-17(21)9-10-18(22)24-12-14-3-7-16(20)8-4-14/h1-10H,11-12H2
InChIKeyVHAQXZLNWBZPFJ-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate
CID 91701351
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
(4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate
CID 70611818
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
(4-chlorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4050081
(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
CID 10354991
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585

Frequently Asked Questions

What is the IUPAC name of bis[(4-chlorophenyl)methyl] but-2-enedioate?
The IUPAC name of bis[(4-chlorophenyl)methyl] but-2-enedioate (CID 54391638) is bis[(4-chlorophenyl)methyl] but-2-enedioate.
What is the SMILES notation for bis[(4-chlorophenyl)methyl] but-2-enedioate?
The canonical SMILES for bis[(4-chlorophenyl)methyl] but-2-enedioate is O=C(C=CC(=O)OCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1.
What is the InChIKey of bis[(4-chlorophenyl)methyl] but-2-enedioate?
The InChIKey is VHAQXZLNWBZPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2O4/c19-15-5-1-13(2-6-15)11-23-17(21)9-10-18(22)24-12-14-3-7-16(20)8-4-14/h1-10H,11-12H2.
What are the key properties of bis[(4-chlorophenyl)methyl] but-2-enedioate?
bis[(4-chlorophenyl)methyl] but-2-enedioate has a molecular weight of 365.21 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-chlorophenyl)methyl] but-2-enedioate is sourced from PubChem (CID 54391638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).