(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one

C27H26Cl2O3 — CID 19569088

IUPAC(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H26Cl2O3/c1-27(2,3)21-8-10-22(11-9-21)32-17-20-15-18(6-14-26(20)31-4)5-13-25(30)19-7-12-23(28)24(29)16-19/h5-16H,17H2,1-4H3/b13-5+
InChIKeyNHKVQZSOKKLVHR-WLRTZDKTSA-N
MW469.41 g/mol
LogP7.77
Rot. Bonds7

About (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one

(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 19569088) has the molecular formula C27H26Cl2O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID19569088
Molecular FormulaC27H26Cl2O3
Molecular Weight469.41 g/mol
Exact Mass468.13
IUPAC Name(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H26Cl2O3/c1-27(2,3)21-8-10-22(11-9-21)32-17-20-15-18(6-14-26(20)31-4)5-13-25(30)19-7-12-23(28)24(29)16-19/h5-16H,17H2,1-4H3/b13-5+
InChIKeyNHKVQZSOKKLVHR-WLRTZDKTSA-N
XLogP7.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071
(E)-1-(3,4-dichlorophenyl)-3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569109
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569149
(E)-1-(4-bromophenyl)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541271
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561072
(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569099
(Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877314
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19565124
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19566750
(E)-1-(4-hydroxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19564810
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562914

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one (CID 19569088) is (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is NHKVQZSOKKLVHR-WLRTZDKTSA-N. The full InChI is InChI=1S/C27H26Cl2O3/c1-27(2,3)21-8-10-22(11-9-21)32-17-20-15-18(6-14-26(20)31-4)5-13-25(30)19-7-12-23(28)24(29)16-19/h5-16H,17H2,1-4H3/b13-5+.
What are the key properties of (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 469.41 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19569088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).