(E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide

C21H15BrN2O2 — CID 6001143

IUPAC(E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1c(OCc2ccc(Br)cc2)ccc2ccccc12)C(N)=O
InChIInChI=1S/C21H15BrN2O2/c22-17-8-5-14(6-9-17)13-26-20-10-7-15-3-1-2-4-18(15)19(20)11-16(12-23)21(24)25/h1-11H,13H2,(H2,24,25)/b16-11+
InChIKeyDTDIDXCNLZNJLQ-LFIBNONCSA-N
MW407.27 g/mol
LogP4.57
Rot. Bonds5

About (E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide

(E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide (PubChem CID 6001143) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is (E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide
PubChem CID6001143
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name(E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1c(OCc2ccc(Br)cc2)ccc2ccccc12)C(N)=O
InChIInChI=1S/C21H15BrN2O2/c22-17-8-5-14(6-9-17)13-26-20-10-7-15-3-1-2-4-18(15)19(20)11-16(12-23)21(24)25/h1-11H,13H2,(H2,24,25)/b16-11+
InChIKeyDTDIDXCNLZNJLQ-LFIBNONCSA-N
XLogP4.57
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 21381904
(Z)-2-cyano-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enamide
CID 958381
2-cyano-N-(2-fluorophenyl)-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
CID 2892920
(Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248551
3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3967332
(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
CID 1275000
(Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126236019
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 4288753
1-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-N-phenylmethanimine
CID 126208478
2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 5252676
N-(4-bromophenyl)-1-(2-phenylmethoxynaphthalen-1-yl)methanimine
CID 4779325
3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid
CID 22687042

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide (CID 6001143) is (E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1c(OCc2ccc(Br)cc2)ccc2ccccc12)C(N)=O.
What is the InChIKey of (E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide?
The InChIKey is DTDIDXCNLZNJLQ-LFIBNONCSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c22-17-8-5-14(6-9-17)13-26-20-10-7-15-3-1-2-4-18(15)19(20)11-16(12-23)21(24)25/h1-11H,13H2,(H2,24,25)/b16-11+.
What are the key properties of (E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide?
(E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide has a molecular weight of 407.27 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 6001143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).