(4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene

C22H24N2O4 — CID 165028001

IUPAC(4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene
SMILES[C-]#[N+]c1ccc(OC[C@@]2(C(C)OC)CCCc3cc(C)ccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N2O4/c1-15-7-9-19-17(12-15)6-5-11-22(19,16(2)27-4)14-28-21-10-8-18(23-3)13-20(21)24(25)26/h7-10,12-13,16H,5-6,11,14H2,1-2,4H3/t16?,22-/m1/s1
InChIKeyVRZSRZAJWPRZQS-VXNXSFHZSA-N
MW380.44 g/mol
LogP5.14
Rot. Bonds6

About (4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene

(4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene (PubChem CID 165028001) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene.

Molecular Properties

Compound Name(4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene
PubChem CID165028001
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene
SMILES[C-]#[N+]c1ccc(OC[C@@]2(C(C)OC)CCCc3cc(C)ccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N2O4/c1-15-7-9-19-17(12-15)6-5-11-22(19,16(2)27-4)14-28-21-10-8-18(23-3)13-20(21)24(25)26/h7-10,12-13,16H,5-6,11,14H2,1-2,4H3/t16?,22-/m1/s1
InChIKeyVRZSRZAJWPRZQS-VXNXSFHZSA-N
XLogP5.14
TPSA65.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate
CID 162456155
4-isocyano-1-methoxy-2-nitrobenzene
CID 55275345
7-methoxy-4,4-dimethyl-6-nitro-2,3-dihydro-1H-naphthalene
CID 10263473
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
1-(methoxymethyl)-6-methyl-3,4-dihydro-2H-naphthalen-1-ol
CID 105459157
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid
CID 118903629
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 146545503
(2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
CID 86321509
1-[(4-methoxy-2-nitrophenoxy)methyl]cyclohexan-1-amine
CID 64572751

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene?
The IUPAC name of (4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene (CID 165028001) is (4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene.
What is the SMILES notation for (4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene?
The canonical SMILES for (4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene is [C-]#[N+]c1ccc(OC[C@@]2(C(C)OC)CCCc3cc(C)ccc32)c([N+](=O)[O-])c1.
What is the InChIKey of (4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene?
The InChIKey is VRZSRZAJWPRZQS-VXNXSFHZSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-7-9-19-17(12-15)6-5-11-22(19,16(2)27-4)14-28-21-10-8-18(23-3)13-20(21)24(25)26/h7-10,12-13,16H,5-6,11,14H2,1-2,4H3/t16?,22-/m1/s1.
What are the key properties of (4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene?
(4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene has a molecular weight of 380.44 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene is sourced from PubChem (CID 165028001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).