N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide

C23H24N4O6 — CID 135549505

IUPACN-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide
SMILESCCCCCCc1cc2cc(/C(N)=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c(=O)oc2cc1O
InChIInChI=1S/C23H24N4O6/c1-2-3-4-5-6-15-11-16-12-18(23(30)33-20(16)13-19(15)28)21(24)25-26-22(29)14-7-9-17(10-8-14)27(31)32/h7-13,28H,2-6H2,1H3,(H2,24,25)(H,26,29)
InChIKeyTYXZYEKNPHAKQN-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.58
Rot. Bonds9

About N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide

N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide (PubChem CID 135549505) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide
PubChem CID135549505
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC NameN-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide
SMILESCCCCCCc1cc2cc(/C(N)=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c(=O)oc2cc1O
InChIInChI=1S/C23H24N4O6/c1-2-3-4-5-6-15-11-16-12-18(23(30)33-20(16)13-19(15)28)21(24)25-26-22(29)14-7-9-17(10-8-14)27(31)32/h7-13,28H,2-6H2,1H3,(H2,24,25)(H,26,29)
InChIKeyTYXZYEKNPHAKQN-UHFFFAOYSA-N
XLogP3.58
TPSA161.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one
CID 71835705
N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide
CID 135485328
N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide
CID 76517590
N-[(Z)-[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide
CID 57343003
N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849
6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 135449555
N-(heptylideneamino)-4-nitrobenzamide
CID 4526908
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
[1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea
CID 4033576
4-nitro-N-octadecanoylbenzamide
CID 102032095
4-nitro-N-(pentan-2-ylideneamino)benzamide
CID 5106021
6-methoxy-2-[(4-nitrobenzoyl)hydrazinylidene]chromene-3-carboxamide
CID 3576903

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide (CID 135549505) is N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide is CCCCCCc1cc2cc(/C(N)=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c(=O)oc2cc1O.
What is the InChIKey of N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide?
The InChIKey is TYXZYEKNPHAKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6/c1-2-3-4-5-6-15-11-16-12-18(23(30)33-20(16)13-19(15)28)21(24)25-26-22(29)14-7-9-17(10-8-14)27(31)32/h7-13,28H,2-6H2,1H3,(H2,24,25)(H,26,29).
What are the key properties of N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide?
N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide has a molecular weight of 452.47 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 135549505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).