7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile

C22H16N2O5 — CID 73033650

IUPAC7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile
SMILESCOCOc1ccc([N+](=O)[O-])c(C=CC(=O)c2ccc3ccc(C#N)cc3c2)c1
InChIInChI=1S/C22H16N2O5/c1-28-14-29-20-7-8-21(24(26)27)17(12-20)6-9-22(25)18-5-4-16-3-2-15(13-23)10-19(16)11-18/h2-12H,14H2,1H3
InChIKeyDYLLAAIDOXTTOD-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.50
Rot. Bonds7

About 7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile

7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile (PubChem CID 73033650) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is 7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile
PubChem CID73033650
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile
SMILESCOCOc1ccc([N+](=O)[O-])c(C=CC(=O)c2ccc3ccc(C#N)cc3c2)c1
InChIInChI=1S/C22H16N2O5/c1-28-14-29-20-7-8-21(24(26)27)17(12-20)6-9-22(25)18-5-4-16-3-2-15(13-23)10-19(16)11-18/h2-12H,14H2,1H3
InChIKeyDYLLAAIDOXTTOD-UHFFFAOYSA-N
XLogP4.50
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555409
methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate
CID 145358422
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 141130762
3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54271531
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 47046293
4-[[2-methoxy-5-[(E)-3-(1-methyl-4-nitropyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methoxy]benzonitrile
CID 19543624
3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 67164663
6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
CID 151895809
N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
CID 8830373
4-(5-methoxy-2-nitrophenyl)but-3-enenitrile
CID 170800807
ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 140636434

Frequently Asked Questions

What is the IUPAC name of 7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile?
The IUPAC name of 7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile (CID 73033650) is 7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile?
The canonical SMILES for 7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile is COCOc1ccc([N+](=O)[O-])c(C=CC(=O)c2ccc3ccc(C#N)cc3c2)c1.
What is the InChIKey of 7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile?
The InChIKey is DYLLAAIDOXTTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-28-14-29-20-7-8-21(24(26)27)17(12-20)6-9-22(25)18-5-4-16-3-2-15(13-23)10-19(16)11-18/h2-12H,14H2,1H3.
What are the key properties of 7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile?
7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile has a molecular weight of 388.38 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[5-(methoxymethoxy)-2-nitrophenyl]prop-2-enoyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 73033650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).