(7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone

C31H25ClN2O2 — CID 174343103

IUPAC(7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone
SMILESCc1ccccc1Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)C(O)C=c2c(Cl)cccc2=4)cn1
InChIInChI=1S/C31H25ClN2O2/c1-18-6-2-3-11-27(18)34-29-15-12-19(17-33-29)31(36)24-9-4-8-22-21(24)13-14-23-20-7-5-10-26(32)25(20)16-28(35)30(22)23/h2-3,5-7,10-17,28,35H,4,8-9H2,1H3,(H,33,34)
InChIKeyFSIOMURSBJODAJ-UHFFFAOYSA-N
MW493.01 g/mol
LogP5.27
Rot. Bonds4

About (7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone

(7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone (PubChem CID 174343103) has the molecular formula C31H25ClN2O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is (7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone
PubChem CID174343103
Molecular FormulaC31H25ClN2O2
Molecular Weight493.01 g/mol
Exact Mass492.16
IUPAC Name(7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone
SMILESCc1ccccc1Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)C(O)C=c2c(Cl)cccc2=4)cn1
InChIInChI=1S/C31H25ClN2O2/c1-18-6-2-3-11-27(18)34-29-15-12-19(17-33-29)31(36)24-9-4-8-22-21(24)13-14-23-20-7-5-10-26(32)25(20)16-28(35)30(22)23/h2-3,5-7,10-17,28,35H,4,8-9H2,1H3,(H,33,34)
InChIKeyFSIOMURSBJODAJ-UHFFFAOYSA-N
XLogP5.27
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone?
The IUPAC name of (7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone (CID 174343103) is (7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone.
What is the SMILES notation for (7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone?
The canonical SMILES for (7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone is Cc1ccccc1Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)C(O)C=c2c(Cl)cccc2=4)cn1.
What is the InChIKey of (7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone?
The InChIKey is FSIOMURSBJODAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O2/c1-18-6-2-3-11-27(18)34-29-15-12-19(17-33-29)31(36)24-9-4-8-22-21(24)13-14-23-20-7-5-10-26(32)25(20)16-28(35)30(22)23/h2-3,5-7,10-17,28,35H,4,8-9H2,1H3,(H,33,34).
What are the key properties of (7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone?
(7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone has a molecular weight of 493.01 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-5-hydroxy-2,3,4,5-tetrahydrochrysen-1-yl)-[6-(2-methylanilino)-3-pyridinyl]methanone is sourced from PubChem (CID 174343103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).