N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide

C26H29ClFNO4 — CID 151667198

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCC(C)CC1CCCC2C(=O)C3=C(C=C(C(=O)NCc4cccc(Cl)c4F)C(=O)C3O)CC12
InChIInChI=1S/C26H29ClFNO4/c1-13(2)9-14-5-3-7-17-18(14)10-16-11-19(24(31)25(32)21(16)23(17)30)26(33)29-12-15-6-4-8-20(27)22(15)28/h4,6,8,11,13-14,17-18,25,32H,3,5,7,9-10,12H2,1-2H3,(H,29,33)
InChIKeyQXTYXPPSGLGVAV-UHFFFAOYSA-N
MW473.97 g/mol
LogP4.31
Rot. Bonds5

About N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide

N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (PubChem CID 151667198) has the molecular formula C26H29ClFNO4 and a molecular weight of 473.97 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
PubChem CID151667198
Molecular FormulaC26H29ClFNO4
Molecular Weight473.97 g/mol
Exact Mass473.18
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCC(C)CC1CCCC2C(=O)C3=C(C=C(C(=O)NCc4cccc(Cl)c4F)C(=O)C3O)CC12
InChIInChI=1S/C26H29ClFNO4/c1-13(2)9-14-5-3-7-17-18(14)10-16-11-19(24(31)25(32)21(16)23(17)30)26(33)29-12-15-6-4-8-20(27)22(15)28/h4,6,8,11,13-14,17-18,25,32H,3,5,7,9-10,12H2,1-2H3,(H,29,33)
InChIKeyQXTYXPPSGLGVAV-UHFFFAOYSA-N
XLogP4.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (CID 151667198) is N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is CC(C)CC1CCCC2C(=O)C3=C(C=C(C(=O)NCc4cccc(Cl)c4F)C(=O)C3O)CC12.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The InChIKey is QXTYXPPSGLGVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFNO4/c1-13(2)9-14-5-3-7-17-18(14)10-16-11-19(24(31)25(32)21(16)23(17)30)26(33)29-12-15-6-4-8-20(27)22(15)28/h4,6,8,11,13-14,17-18,25,32H,3,5,7,9-10,12H2,1-2H3,(H,29,33).
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide has a molecular weight of 473.97 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-8-(2-methylpropyl)-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is sourced from PubChem (CID 151667198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).