[4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate

C26H21ClO4 — CID 67472309

IUPAC[4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(Cl)cc(-c3ccc(OC(=O)C(=C)C)cc3)c2)cc1
InChIInChI=1S/C26H21ClO4/c1-16(2)25(28)30-23-9-5-18(6-10-23)20-13-21(15-22(27)14-20)19-7-11-24(12-8-19)31-26(29)17(3)4/h5-15H,1,3H2,2,4H3
InChIKeyKDPCWWGGSXPROR-UHFFFAOYSA-N
MW432.90 g/mol
LogP6.64
Rot. Bonds6

About [4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 67472309) has the molecular formula C26H21ClO4 and a molecular weight of 432.90 g/mol. Its IUPAC name is [4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID67472309
Molecular FormulaC26H21ClO4
Molecular Weight432.90 g/mol
Exact Mass432.11
IUPAC Name[4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(Cl)cc(-c3ccc(OC(=O)C(=C)C)cc3)c2)cc1
InChIInChI=1S/C26H21ClO4/c1-16(2)25(28)30-23-9-5-18(6-10-23)20-13-21(15-22(27)14-20)19-7-11-24(12-8-19)31-26(29)17(3)4/h5-15H,1,3H2,2,4H3
InChIKeyKDPCWWGGSXPROR-UHFFFAOYSA-N
XLogP6.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.90
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3,5-bis(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 147030807
[4-[4-[2-[3,5-bis(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605672
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
CID 146659672
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
[4-(4-formyloxyphenyl)phenyl] 2-methylprop-2-enoate;2-methylprop-1-ene
CID 144966682
[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[4-(2-methylprop-1-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 118907469
[4-(3-fluoro-4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 121372601
[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 67472309) is [4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cc(Cl)cc(-c3ccc(OC(=O)C(=C)C)cc3)c2)cc1.
What is the InChIKey of [4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is KDPCWWGGSXPROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClO4/c1-16(2)25(28)30-23-9-5-18(6-10-23)20-13-21(15-22(27)14-20)19-7-11-24(12-8-19)31-26(29)17(3)4/h5-15H,1,3H2,2,4H3.
What are the key properties of [4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 432.90 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 67472309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).