ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate

C23H25Cl2NO7 — CID 162456155

IUPACethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(OC[C@@]2(C(OC)OC)CCCc3cc(Cl)ccc32)cc1Cl
InChIInChI=1S/C23H25Cl2NO7/c1-4-32-21(27)16-11-19(26(28)29)20(12-18(16)25)33-13-23(22(30-2)31-3)9-5-6-14-10-15(24)7-8-17(14)23/h7-8,10-12,22H,4-6,9,13H2,1-3H3/t23-/m0/s1
InChIKeyHCQTURPIIAFFQG-QHCPKHFHSA-N
MW498.36 g/mol
LogP5.35
Rot. Bonds9

About ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate

ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate (PubChem CID 162456155) has the molecular formula C23H25Cl2NO7 and a molecular weight of 498.36 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate
PubChem CID162456155
Molecular FormulaC23H25Cl2NO7
Molecular Weight498.36 g/mol
Exact Mass497.10
IUPAC Nameethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(OC[C@@]2(C(OC)OC)CCCc3cc(Cl)ccc32)cc1Cl
InChIInChI=1S/C23H25Cl2NO7/c1-4-32-21(27)16-11-19(26(28)29)20(12-18(16)25)33-13-23(22(30-2)31-3)9-5-6-14-10-15(24)7-8-17(14)23/h7-8,10-12,22H,4-6,9,13H2,1-3H3/t23-/m0/s1
InChIKeyHCQTURPIIAFFQG-QHCPKHFHSA-N
XLogP5.35
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.36
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

methyl 5-amino-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-2-fluorobenzoate
CID 130367674
ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate
CID 112756911
4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid
CID 166665821
(4R)-4-[(4-isocyano-2-nitrophenoxy)methyl]-4-(1-methoxyethyl)-7-methyl-2,3-dihydro-1H-naphthalene
CID 165028001
4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid
CID 118903629
tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate
CID 130367465
methyl 4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-[[(2R,4R)-4-methoxy-2-propylhex-5-enyl]amino]benzoate
CID 170227487
ethyl 7,8'-dichlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
CID 166674478
4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 146545503
6-chloro-1-(methoxymethyl)-3,4-dihydro-2H-naphthalen-1-amine
CID 105483573
[(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate
CID 148786266
ethyl 1-amino-5-chloro-2,3-dihydroindene-1-carboxylate
CID 56646988

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate?
The IUPAC name of ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate (CID 162456155) is ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])c(OC[C@@]2(C(OC)OC)CCCc3cc(Cl)ccc32)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate?
The InChIKey is HCQTURPIIAFFQG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25Cl2NO7/c1-4-32-21(27)16-11-19(26(28)29)20(12-18(16)25)33-13-23(22(30-2)31-3)9-5-6-14-10-15(24)7-8-17(14)23/h7-8,10-12,22H,4-6,9,13H2,1-3H3/t23-/m0/s1.
What are the key properties of ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate?
ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate has a molecular weight of 498.36 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate is sourced from PubChem (CID 162456155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).