(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone

C26H20ClNO3 — CID 174314463

IUPAC(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)C1=c2ccc3c(c2CCC1)CC=c1c(Cl)cccc1=3
InChIInChI=1S/C26H20ClNO3/c1-15-14-16(28(30)31)8-9-17(15)26(29)24-6-2-4-18-20-12-13-23-19(5-3-7-25(23)27)21(20)10-11-22(18)24/h3,5,7-11,13-14H,2,4,6,12H2,1H3
InChIKeyMTMZBYUAPFXZND-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.55
Rot. Bonds3

About (7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone

(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone (PubChem CID 174314463) has the molecular formula C26H20ClNO3 and a molecular weight of 429.90 g/mol. Its IUPAC name is (7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone
PubChem CID174314463
Molecular FormulaC26H20ClNO3
Molecular Weight429.90 g/mol
Exact Mass429.11
IUPAC Name(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)C1=c2ccc3c(c2CCC1)CC=c1c(Cl)cccc1=3
InChIInChI=1S/C26H20ClNO3/c1-15-14-16(28(30)31)8-9-17(15)26(29)24-6-2-4-18-20-12-13-23-19(5-3-7-25(23)27)21(20)10-11-22(18)24/h3,5,7-11,13-14H,2,4,6,12H2,1H3
InChIKeyMTMZBYUAPFXZND-UHFFFAOYSA-N
XLogP4.55
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.55
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

(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide
CID 174410310
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide
CID 71985798
2-chloro-N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-nitrobenzamide
CID 5034506
(3-chlorophenyl)-(2-fluoro-4-nitrophenyl)methanone
CID 11818322
2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid
CID 66256865
(3,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 79506096
1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone
CID 62909391
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
[2-chloro-4-(3-nitroanilino)phenyl]-(2-methylphenyl)methanone
CID 11349130

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone?
The IUPAC name of (7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone (CID 174314463) is (7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for (7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone?
The canonical SMILES for (7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone is Cc1cc([N+](=O)[O-])ccc1C(=O)C1=c2ccc3c(c2CCC1)CC=c1c(Cl)cccc1=3.
What is the InChIKey of (7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone?
The InChIKey is MTMZBYUAPFXZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO3/c1-15-14-16(28(30)31)8-9-17(15)26(29)24-6-2-4-18-20-12-13-23-19(5-3-7-25(23)27)21(20)10-11-22(18)24/h3,5,7-11,13-14H,2,4,6,12H2,1H3.
What are the key properties of (7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone?
(7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone has a molecular weight of 429.90 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2,3,4,5-tetrahydrochrysen-1-yl)-(2-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 174314463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).