(E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one

C31H46N2O4 — CID 155523992

IUPAC(E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one
SMILESCCN(CC)CCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCN(CC)CC)cc2O)cc1
InChIInChI=1S/C31H46N2O4/c1-5-32(6-2)21-9-11-23-36-27-16-13-26(14-17-27)15-20-30(34)29-19-18-28(25-31(29)35)37-24-12-10-22-33(7-3)8-4/h13-20,25,35H,5-12,21-24H2,1-4H3/b20-15+
InChIKeyYXLQQCOCUUYTIW-HMMYKYKNSA-N
MW510.72 g/mol
LogP6.29
Rot. Bonds19

About (E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one

(E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one (PubChem CID 155523992) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is (E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one
PubChem CID155523992
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Name(E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one
SMILESCCN(CC)CCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCN(CC)CC)cc2O)cc1
InChIInChI=1S/C31H46N2O4/c1-5-32(6-2)21-9-11-23-36-27-16-13-26(14-17-27)15-20-30(34)29-19-18-28(25-31(29)35)37-24-12-10-22-33(7-3)8-4/h13-20,25,35H,5-12,21-24H2,1-4H3/b20-15+
InChIKeyYXLQQCOCUUYTIW-HMMYKYKNSA-N
XLogP6.29
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one (CID 155523992) is (E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one is CCN(CC)CCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCN(CC)CC)cc2O)cc1.
What is the InChIKey of (E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one?
The InChIKey is YXLQQCOCUUYTIW-HMMYKYKNSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-5-32(6-2)21-9-11-23-36-27-16-13-26(14-17-27)15-20-30(34)29-19-18-28(25-31(29)35)37-24-12-10-22-33(7-3)8-4/h13-20,25,35H,5-12,21-24H2,1-4H3/b20-15+.
What are the key properties of (E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one?
(E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one has a molecular weight of 510.72 g/mol, XLogP of 6.29, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(diethylamino)butoxy]-2-hydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 155523992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).