9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine

C33H42ClNO — CID 54293078

IUPAC9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine
SMILESCCN(CC)CCCCCCCCCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H42ClNO/c1-3-35(4-2)26-16-8-6-5-7-9-17-27-36-31-24-22-29(23-25-31)32(28-18-12-10-13-19-28)33(34)30-20-14-11-15-21-30/h10-15,18-25H,3-9,16-17,26-27H2,1-2H3
InChIKeyRYWPVRVJQRFBKG-UHFFFAOYSA-N
MW504.16 g/mol
LogP9.29
Rot. Bonds16

About 9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine

9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine (PubChem CID 54293078) has the molecular formula C33H42ClNO and a molecular weight of 504.16 g/mol. Its IUPAC name is 9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine.

Molecular Properties

Compound Name9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine
PubChem CID54293078
Molecular FormulaC33H42ClNO
Molecular Weight504.16 g/mol
Exact Mass503.30
IUPAC Name9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine
SMILESCCN(CC)CCCCCCCCCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H42ClNO/c1-3-35(4-2)26-16-8-6-5-7-9-17-27-36-31-24-22-29(23-25-31)32(28-18-12-10-13-19-28)33(34)30-20-14-11-15-21-30/h10-15,18-25H,3-9,16-17,26-27H2,1-2H3
InChIKeyRYWPVRVJQRFBKG-UHFFFAOYSA-N
XLogP9.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.16
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine
CID 85451941
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol
CID 54155366
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338
1-[(Z)-2-chloro-1,2-diphenylethenyl]-4-(5-chloropentoxy)benzene
CID 21469834
3-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenol
CID 71494458
2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
CID 159690868
1-[(E)-2-chloro-1,2-diphenylethenyl]-4-(2-chloroethoxy)benzene
CID 164901767
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 71314728
[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine
CID 174805887
3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid
CID 163928618

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine?
The IUPAC name of 9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine (CID 54293078) is 9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine.
What is the SMILES notation for 9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine?
The canonical SMILES for 9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine is CCN(CC)CCCCCCCCCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine?
The InChIKey is RYWPVRVJQRFBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClNO/c1-3-35(4-2)26-16-8-6-5-7-9-17-27-36-31-24-22-29(23-25-31)32(28-18-12-10-13-19-28)33(34)30-20-14-11-15-21-30/h10-15,18-25H,3-9,16-17,26-27H2,1-2H3.
What are the key properties of 9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine?
9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine has a molecular weight of 504.16 g/mol, XLogP of 9.29, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine is sourced from PubChem (CID 54293078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).