[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane

C24H30ClN3O4 — CID 170567465

IUPAC[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
SMILESCC.CC.NC(N)=NCCc1ccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)cc1
InChIInChI=1S/C20H18ClN3O4.2C2H6/c21-11-13-3-6-17-14(9-13)10-16(19(26)28-17)18(25)27-15-4-1-12(2-5-15)7-8-24-20(22)23;2*1-2/h1-6,9-10H,7-8,11H2,(H4,22,23,24);2*1-2H3
InChIKeyOXSVKEYTDPQUEQ-UHFFFAOYSA-N
MW459.97 g/mol
LogP4.62
Rot. Bonds6

About [4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane

[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane (PubChem CID 170567465) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is [4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane.

Molecular Properties

Compound Name[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
PubChem CID170567465
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
SMILESCC.CC.NC(N)=NCCc1ccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)cc1
InChIInChI=1S/C20H18ClN3O4.2C2H6/c21-11-13-3-6-17-14(9-13)10-16(19(26)28-17)18(25)27-15-4-1-12(2-5-15)7-8-24-20(22)23;2*1-2/h1-6,9-10H,7-8,11H2,(H4,22,23,24);2*1-2H3
InChIKeyOXSVKEYTDPQUEQ-UHFFFAOYSA-N
XLogP4.62
TPSA120.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 71502871
tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate
CID 170567446
tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 170567471
[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170567445
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170319662
S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate
CID 18681666
[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide
CID 163670495
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
CID 129041847
(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
CID 19132487
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784

Frequently Asked Questions

What is the IUPAC name of [4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane?
The IUPAC name of [4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane (CID 170567465) is [4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane.
What is the SMILES notation for [4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane?
The canonical SMILES for [4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane is CC.CC.NC(N)=NCCc1ccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)cc1.
What is the InChIKey of [4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane?
The InChIKey is OXSVKEYTDPQUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4.2C2H6/c21-11-13-3-6-17-14(9-13)10-16(19(26)28-17)18(25)27-15-4-1-12(2-5-15)7-8-24-20(22)23;2*1-2/h1-6,9-10H,7-8,11H2,(H4,22,23,24);2*1-2H3.
What are the key properties of [4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane?
[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane has a molecular weight of 459.97 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane is sourced from PubChem (CID 170567465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).