[4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate

C21H18ClN3O4 — CID 176553861

IUPAC[4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(Cl)cc1C(Nc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18ClN3O4/c1-2-20(26)29-18-10-9-15(22)13-17(18)21(24-19-8-3-4-11-23-19)14-6-5-7-16(12-14)25(27)28/h3-13,21H,2H2,1H3,(H,23,24)
InChIKeyMQCYPZYUIYPFBW-UHFFFAOYSA-N
MW411.85 g/mol
LogP5.16
Rot. Bonds7

About [4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate

[4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate (PubChem CID 176553861) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is [4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
PubChem CID176553861
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name[4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(Cl)cc1C(Nc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18ClN3O4/c1-2-20(26)29-18-10-9-15(22)13-17(18)21(24-19-8-3-4-11-23-19)14-6-5-7-16(12-14)25(27)28/h3-13,21H,2H2,1H3,(H,23,24)
InChIKeyMQCYPZYUIYPFBW-UHFFFAOYSA-N
XLogP5.16
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176554030
[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176553841
1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol
CID 164687729
(1R)-1-[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 63364333
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine
CID 133364023
7-[(R)-[(4-methyl-2-pyridinyl)amino]-(3-nitrophenyl)methyl]quinolin-8-ol
CID 2278455
1-(3-nitrophenyl)-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 43246213
3-[(3-chlorophenyl)-(pyridin-2-ylamino)methyl]-2-methylquinolin-8-ol
CID 67069753
ethyl 6-[[(3-chlorophenyl)-pyridin-2-ylmethyl]amino]pyridine-3-carboxylate
CID 133364083
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-methyl-5-nitropyridin-2-amine
CID 133364013
[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
CID 8738363
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate?
The IUPAC name of [4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate (CID 176553861) is [4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate.
What is the SMILES notation for [4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate?
The canonical SMILES for [4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate is CCC(=O)Oc1ccc(Cl)cc1C(Nc1ccccn1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate?
The InChIKey is MQCYPZYUIYPFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-2-20(26)29-18-10-9-15(22)13-17(18)21(24-19-8-3-4-11-23-19)14-6-5-7-16(12-14)25(27)28/h3-13,21H,2H2,1H3,(H,23,24).
What are the key properties of [4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate?
[4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate has a molecular weight of 411.85 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate is sourced from PubChem (CID 176553861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).