3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine

C27H29ClFNO2 — CID 162640322

IUPAC3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cc(/C(C)=C(\c2ccc(Cl)cc2)c2ccc(OCCCN(C)C)cc2)ccc1F
InChIInChI=1S/C27H29ClFNO2/c1-19(22-10-15-25(29)26(18-22)31-4)27(20-6-11-23(28)12-7-20)21-8-13-24(14-9-21)32-17-5-16-30(2)3/h6-15,18H,5,16-17H2,1-4H3/b27-19+
InChIKeySVRPWANZTUTBOI-ZXVVBBHZSA-N
MW453.99 g/mol
LogP6.80
Rot. Bonds9

About 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine

3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 162640322) has the molecular formula C27H29ClFNO2 and a molecular weight of 453.99 g/mol. Its IUPAC name is 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID162640322
Molecular FormulaC27H29ClFNO2
Molecular Weight453.99 g/mol
Exact Mass453.19
IUPAC Name3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cc(/C(C)=C(\c2ccc(Cl)cc2)c2ccc(OCCCN(C)C)cc2)ccc1F
InChIInChI=1S/C27H29ClFNO2/c1-19(22-10-15-25(29)26(18-22)31-4)27(20-6-11-23(28)12-7-20)21-8-13-24(14-9-21)32-17-5-16-30(2)3/h6-15,18H,5,16-17H2,1-4H3/b27-19+
InChIKeySVRPWANZTUTBOI-ZXVVBBHZSA-N
XLogP6.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-[4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 162640369
3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 155806144
2-[4-[(Z)-1,3-bis(4-chlorophenyl)-2-methylprop-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 162640325
2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 10205424
2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 10116364
N-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55948688
1-[2-[4-[(Z)-1,2-bis(4-chlorophenyl)prop-1-enyl]phenoxy]ethyl]pyrrolidine
CID 155812406
[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid
CID 114525791
N-[3-(4-chlorophenoxy)propyl]-2-(3-methoxy-4-methylphenyl)-N-methylacetamide
CID 55898481
2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 101270633
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
2-(4-fluoro-3-methoxyphenoxy)ethanamine
CID 83697045

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 162640322) is 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine is COc1cc(/C(C)=C(\c2ccc(Cl)cc2)c2ccc(OCCCN(C)C)cc2)ccc1F.
What is the InChIKey of 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is SVRPWANZTUTBOI-ZXVVBBHZSA-N. The full InChI is InChI=1S/C27H29ClFNO2/c1-19(22-10-15-25(29)26(18-22)31-4)27(20-6-11-23(28)12-7-20)21-8-13-24(14-9-21)32-17-5-16-30(2)3/h6-15,18H,5,16-17H2,1-4H3/b27-19+.
What are the key properties of 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 453.99 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 162640322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).