1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C30H29Cl2NO4 — CID 68554001

IUPAC1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C30H29Cl2NO4/c1-3-33(4-2)25-12-9-22(30(18-25)37-20-23-8-11-24(31)17-29(23)32)10-16-28(36)19-27(35)15-7-21-5-13-26(34)14-6-21/h5-18,34H,3-4,19-20H2,1-2H3
InChIKeyJJNSMTBORVTRFC-UHFFFAOYSA-N
MW538.47 g/mol
LogP7.38
Rot. Bonds12

About 1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68554001) has the molecular formula C30H29Cl2NO4 and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68554001
Molecular FormulaC30H29Cl2NO4
Molecular Weight538.47 g/mol
Exact Mass537.15
IUPAC Name1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C30H29Cl2NO4/c1-3-33(4-2)25-12-9-22(30(18-25)37-20-23-8-11-24(31)17-29(23)32)10-16-28(36)19-27(35)15-7-21-5-13-26(34)14-6-21/h5-18,34H,3-4,19-20H2,1-2H3
InChIKeyJJNSMTBORVTRFC-UHFFFAOYSA-N
XLogP7.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.47
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 68554001) is 1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is CCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(OCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is JJNSMTBORVTRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2NO4/c1-3-33(4-2)25-12-9-22(30(18-25)37-20-23-8-11-24(31)17-29(23)32)10-16-28(36)19-27(35)15-7-21-5-13-26(34)14-6-21/h5-18,34H,3-4,19-20H2,1-2H3.
What are the key properties of 1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 538.47 g/mol, XLogP of 7.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68554001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).