(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid

C19H14ClNO4 — CID 7421546

IUPAC(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid
SMILESO=C1/C(=N/[C@@H](Cc2ccccc2)C(=O)O)C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C19H14ClNO4/c20-15-16(18(23)13-9-5-4-8-12(13)17(15)22)21-14(19(24)25)10-11-6-2-1-3-7-11/h1-9,14-15H,10H2,(H,24,25)/b21-16+/t14-,15?/m0/s1
InChIKeyIIQAIAJMNTUIPZ-LTSMVZQUSA-N
MW355.78 g/mol
LogP2.81
Rot. Bonds4

About (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid

(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid (PubChem CID 7421546) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid
PubChem CID7421546
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Name(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid
SMILESO=C1/C(=N/[C@@H](Cc2ccccc2)C(=O)O)C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C19H14ClNO4/c20-15-16(18(23)13-9-5-4-8-12(13)17(15)22)21-14(19(24)25)10-11-6-2-1-3-7-11/h1-9,14-15H,10H2,(H,24,25)/b21-16+/t14-,15?/m0/s1
InChIKeyIIQAIAJMNTUIPZ-LTSMVZQUSA-N
XLogP2.81
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid
CID 7068178
(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid
CID 7068180
(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7068208
2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione
CID 7009477
(2S)-3-phenyl-2-(sulfinylamino)propanoic acid
CID 154380073
(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl]sulfonylbenzamide
CID 90845231
2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59819289
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione
CID 7168437
2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid
CID 146437179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid (CID 7421546) is (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid is O=C1/C(=N/[C@@H](Cc2ccccc2)C(=O)O)C(Cl)C(=O)c2ccccc21.
What is the InChIKey of (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid?
The InChIKey is IIQAIAJMNTUIPZ-LTSMVZQUSA-N. The full InChI is InChI=1S/C19H14ClNO4/c20-15-16(18(23)13-9-5-4-8-12(13)17(15)22)21-14(19(24)25)10-11-6-2-1-3-7-11/h1-9,14-15H,10H2,(H,24,25)/b21-16+/t14-,15?/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid?
(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid has a molecular weight of 355.78 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 7421546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).