3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one

C29H22Cl2O4 — CID 163323175

IUPAC3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C29H22Cl2O4/c30-23-13-11-22(25(31)15-23)12-14-26(32)29-27(33)16-24(34-18-20-7-3-1-4-8-20)17-28(29)35-19-21-9-5-2-6-10-21/h1-17,33H,18-19H2
InChIKeyZKXJBARMYOZARN-UHFFFAOYSA-N
MW505.40 g/mol
LogP7.75
Rot. Bonds9

About 3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one

3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 163323175) has the molecular formula C29H22Cl2O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
PubChem CID163323175
Molecular FormulaC29H22Cl2O4
Molecular Weight505.40 g/mol
Exact Mass504.09
IUPAC Name3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C29H22Cl2O4/c30-23-13-11-22(25(31)15-23)12-14-26(32)29-27(33)16-24(34-18-20-7-3-1-4-8-20)17-28(29)35-19-21-9-5-2-6-10-21/h1-17,33H,18-19H2
InChIKeyZKXJBARMYOZARN-UHFFFAOYSA-N
XLogP7.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
CID 163323163
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139808020
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
[2-[(E)-3-[2,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]-6-iodo-3,5-bis(phenylmethoxy)phenyl] acetate
CID 10876560
2-hydroxy-4,6-bis(phenylmethoxy)benzaldehyde
CID 71406162
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
1-(2-ethoxy-4-phenylmethoxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826595

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one (CID 163323175) is 3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(Cl)cc1Cl)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is ZKXJBARMYOZARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2O4/c30-23-13-11-22(25(31)15-23)12-14-26(32)29-27(33)16-24(34-18-20-7-3-1-4-8-20)17-28(29)35-19-21-9-5-2-6-10-21/h1-17,33H,18-19H2.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one?
3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 505.40 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 163323175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).