N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide

C19H18Cl2FNO2 — CID 5129558

IUPACN-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(OCCCF)cc1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2FNO2/c20-17-8-4-15(12-18(17)21)13-23-19(24)9-5-14-2-6-16(7-3-14)25-11-1-10-22/h2-9,12H,1,10-11,13H2,(H,23,24)
InChIKeyWDNKTQFPWGJRGF-UHFFFAOYSA-N
MW382.26 g/mol
LogP5.06
Rot. Bonds8

About N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide

N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide (PubChem CID 5129558) has the molecular formula C19H18Cl2FNO2 and a molecular weight of 382.26 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide
PubChem CID5129558
Molecular FormulaC19H18Cl2FNO2
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(OCCCF)cc1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2FNO2/c20-17-8-4-15(12-18(17)21)13-23-19(24)9-5-14-2-6-16(7-3-14)25-11-1-10-22/h2-9,12H,1,10-11,13H2,(H,23,24)
InChIKeyWDNKTQFPWGJRGF-UHFFFAOYSA-N
XLogP5.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.26
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide
CID 3696314
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 5049384
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131847801
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 123282464
methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate
CID 55771610
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
(E)-3-(3,4-dichlorophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 7613581
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
(E)-3-[4-(cyanomethoxy)phenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 26796222
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide (CID 5129558) is N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide is O=C(C=Cc1ccc(OCCCF)cc1)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide?
The InChIKey is WDNKTQFPWGJRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FNO2/c20-17-8-4-15(12-18(17)21)13-23-19(24)9-5-14-2-6-16(7-3-14)25-11-1-10-22/h2-9,12H,1,10-11,13H2,(H,23,24).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide?
N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide has a molecular weight of 382.26 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 5129558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).