(4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone

C27H23NO3 — CID 174525637

IUPAC(4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESCc1ccc(C(=O)C2C=c3c(ccc4c3=CCc3c(C)cccc3-4)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H23NO3/c1-16-4-3-5-22-21(16)12-13-24-23(22)11-10-18-8-9-19(14-25(18)24)27(29)20-7-6-17(2)26(15-20)28(30)31/h3-7,10-11,13-15,19H,8-9,12H2,1-2H3
InChIKeyLISPPZNTWARNPS-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.44
Rot. Bonds3

About (4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone

(4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 174525637) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID174525637
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name(4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESCc1ccc(C(=O)C2C=c3c(ccc4c3=CCc3c(C)cccc3-4)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H23NO3/c1-16-4-3-5-22-21(16)12-13-24-23(22)11-10-18-8-9-19(14-25(18)24)27(29)20-7-6-17(2)26(15-20)28(30)31/h3-7,10-11,13-15,19H,8-9,12H2,1-2H3
InChIKeyLISPPZNTWARNPS-UHFFFAOYSA-N
XLogP4.44
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511667
1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175248021
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-4-methyl-3-nitrobenzamide
CID 52740733
(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629388
ethane;4-methyl-3-nitrobenzamide
CID 143806264
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
(E)-1-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 174525637) is (4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone is Cc1ccc(C(=O)C2C=c3c(ccc4c3=CCc3c(C)cccc3-4)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is LISPPZNTWARNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c1-16-4-3-5-22-21(16)12-13-24-23(22)11-10-18-8-9-19(14-25(18)24)27(29)20-7-6-17(2)26(15-20)28(30)31/h3-7,10-11,13-15,19H,8-9,12H2,1-2H3.
What are the key properties of (4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone?
(4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 409.49 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-(7-methyl-1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 174525637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).