(1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene

C27H35NO3 — CID 70686230

IUPAC(1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OCc3ccc([N+](=O)[O-])cc3)cc(C)cc21
InChIInChI=1S/C27H35NO3/c1-18(2)7-6-8-20(4)24-14-9-21(5)27-25(24)15-19(3)16-26(27)31-17-22-10-12-23(13-11-22)28(29)30/h7,10-13,15-16,20-21,24H,6,8-9,14,17H2,1-5H3/t20-,21+,24-/m0/s1
InChIKeyMCJZHNKLEBBXOH-IMSXRSKXSA-N
MW421.58 g/mol
LogP7.85
Rot. Bonds8

About (1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene

(1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene (PubChem CID 70686230) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is (1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene
PubChem CID70686230
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name(1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OCc3ccc([N+](=O)[O-])cc3)cc(C)cc21
InChIInChI=1S/C27H35NO3/c1-18(2)7-6-8-20(4)24-14-9-21(5)27-25(24)15-19(3)16-26(27)31-17-22-10-12-23(13-11-22)28(29)30/h7,10-13,15-16,20-21,24H,6,8-9,14,17H2,1-5H3/t20-,21+,24-/m0/s1
InChIKeyMCJZHNKLEBBXOH-IMSXRSKXSA-N
XLogP7.85
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-{[5-Methyl-2-(propan-2-yl)phenoxy]methyl}aniline
CID 721780
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-(4-nitro-benzyl)-propyl-amine
CID 9975434
1-[[4-(5-Fluoro-2,4-dinitrophenyl)phenyl]methoxy]naphthalene
CID 145980449
Benzene, 1-((2-(4-nitrophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067149
2-(2-Nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 12406425
4-(3-Nitrophenyl)-1-prop-2-enoxy-2-prop-2-enylbenzene
CID 54758179
1-(4-Nitrophenoxy)naphthalene
CID 762479
4,8,12-Trimethyl-10-nitro-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene
CID 44393787
1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine
CID 70689135
(1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 70690377
[(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate
CID 70692544
12-(4-Nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
CID 71540928

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene (CID 70686230) is (1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene is CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OCc3ccc([N+](=O)[O-])cc3)cc(C)cc21.
What is the InChIKey of (1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is MCJZHNKLEBBXOH-IMSXRSKXSA-N. The full InChI is InChI=1S/C27H35NO3/c1-18(2)7-6-8-20(4)24-14-9-21(5)27-25(24)15-19(3)16-26(27)31-17-22-10-12-23(13-11-22)28(29)30/h7,10-13,15-16,20-21,24H,6,8-9,14,17H2,1-5H3/t20-,21+,24-/m0/s1.
What are the key properties of (1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene?
(1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 421.58 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 70686230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).