(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide

C24H20ClN3O4 — CID 126252520

IUPAC(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Cl)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C24H20ClN3O4/c1-2-31-21-12-16(10-19(13-26)23(29)28-24(27)30)11-20(25)22(21)32-14-15-7-8-17-5-3-4-6-18(17)9-15/h3-12H,2,14H2,1H3,(H3,27,28,29,30)/b19-10-
InChIKeyBGTUZJYMHNQLHO-GRSHGNNSSA-N
MW449.89 g/mol
LogP4.57
Rot. Bonds7

About (Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide

(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide (PubChem CID 126252520) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is (Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide
PubChem CID126252520
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Cl)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C24H20ClN3O4/c1-2-31-21-12-16(10-19(13-26)23(29)28-24(27)30)11-20(25)22(21)32-14-15-7-8-17-5-3-4-6-18(17)9-15/h3-12H,2,14H2,1H3,(H3,27,28,29,30)/b19-10-
InChIKeyBGTUZJYMHNQLHO-GRSHGNNSSA-N
XLogP4.57
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-carbamoyl-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 126229506
(Z)-N-carbamoyl-3-[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 126248955
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide
CID 124602631
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126250187
(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126257121
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
CID 126256842
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 5042885
(E)-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126221466
(Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235969
(Z)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126252124
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126247985
4-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126251988

Frequently Asked Questions

What is the IUPAC name of (Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide (CID 126252520) is (Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Cl)c1OCc1ccc2ccccc2c1.
What is the InChIKey of (Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide?
The InChIKey is BGTUZJYMHNQLHO-GRSHGNNSSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-2-31-21-12-16(10-19(13-26)23(29)28-24(27)30)11-20(25)22(21)32-14-15-7-8-17-5-3-4-6-18(17)9-15/h3-12H,2,14H2,1H3,(H3,27,28,29,30)/b19-10-.
What are the key properties of (Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide?
(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide has a molecular weight of 449.89 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 126252520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).