(2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide

C23H16ClFN2O3 — CID 26057005

IUPAC(2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide
SMILESC[C@H](Nc1ccc(F)c(Cl)c1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H16ClFN2O3/c1-12(26-14-7-9-20(25)19(24)11-14)23(30)27-13-6-8-17-18(10-13)22(29)16-5-3-2-4-15(16)21(17)28/h2-12,26H,1H3,(H,27,30)/t12-/m0/s1
InChIKeyCGGJOIVVLCAGCW-LBPRGKRZSA-N
MW422.84 g/mol
LogP4.69
Rot. Bonds4

About (2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide

(2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide (PubChem CID 26057005) has the molecular formula C23H16ClFN2O3 and a molecular weight of 422.84 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide
PubChem CID26057005
Molecular FormulaC23H16ClFN2O3
Molecular Weight422.84 g/mol
Exact Mass422.08
IUPAC Name(2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide
SMILESC[C@H](Nc1ccc(F)c(Cl)c1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H16ClFN2O3/c1-12(26-14-7-9-20(25)19(24)11-14)23(30)27-13-6-8-17-18(10-13)22(29)16-5-3-2-4-15(16)21(17)28/h2-12,26H,1H3,(H,27,30)/t12-/m0/s1
InChIKeyCGGJOIVVLCAGCW-LBPRGKRZSA-N
XLogP4.69
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methoxyanilino)propanamide
CID 55430557
2-(3-chloro-4-fluoroanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42912001
N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 51242256
N-(3-chloro-4-fluorophenyl)-2-[4-[(2-methoxyacetyl)amino]anilino]propanamide
CID 55572161
2-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)propanamide
CID 51248549
(2R)-2-acetamido-N-(3-chloro-4-fluorophenyl)propanamide
CID 51648206
lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate
CID 69119001
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25474428
2-(3,4-difluoroanilino)-N-phenylpropanamide
CID 43088769
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]propanamide
CID 8920166
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 1263361
N-(9,10-dioxoanthracen-2-yl)-2-[[(2S,3S)-3-methoxybutan-2-yl]amino]propanamide
CID 146097164

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide?
The IUPAC name of (2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide (CID 26057005) is (2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide is C[C@H](Nc1ccc(F)c(Cl)c1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of (2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide?
The InChIKey is CGGJOIVVLCAGCW-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H16ClFN2O3/c1-12(26-14-7-9-20(25)19(24)11-14)23(30)27-13-6-8-17-18(10-13)22(29)16-5-3-2-4-15(16)21(17)28/h2-12,26H,1H3,(H,27,30)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide?
(2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide has a molecular weight of 422.84 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-fluoroanilino)-N-(9,10-dioxoanthracen-2-yl)propanamide is sourced from PubChem (CID 26057005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).