3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane

C27H30ClNO3 — CID 143523159

IUPAC3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane
SMILESC=C/C=C(\C=C(/C)OC)c1cc2oc(=O)c(Cc3cccc(N)c3)c(C)c2cc1Cl.CC
InChIInChI=1S/C25H24ClNO3.C2H6/c1-5-7-18(10-15(2)29-4)22-14-24-20(13-23(22)26)16(3)21(25(28)30-24)12-17-8-6-9-19(27)11-17;1-2/h5-11,13-14H,1,12,27H2,2-4H3;1-2H3/b15-10+,18-7+;
InChIKeyVMFHFVIHUVUAMM-OEOUSWTASA-N
MW451.99 g/mol
LogP7.07
Rot. Bonds6

About 3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane

3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane (PubChem CID 143523159) has the molecular formula C27H30ClNO3 and a molecular weight of 451.99 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane
PubChem CID143523159
Molecular FormulaC27H30ClNO3
Molecular Weight451.99 g/mol
Exact Mass451.19
IUPAC Name3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane
SMILESC=C/C=C(\C=C(/C)OC)c1cc2oc(=O)c(Cc3cccc(N)c3)c(C)c2cc1Cl.CC
InChIInChI=1S/C25H24ClNO3.C2H6/c1-5-7-18(10-15(2)29-4)22-14-24-20(13-23(22)26)16(3)21(25(28)30-24)12-17-8-6-9-19(27)11-17;1-2/h5-11,13-14H,1,12,27H2,2-4H3;1-2H3/b15-10+,18-7+;
InChIKeyVMFHFVIHUVUAMM-OEOUSWTASA-N
XLogP7.07
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 59139423
3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123603807
3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
CID 123846534
[3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate
CID 143523034
2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide
CID 123879794
methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 42235094
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484
6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one
CID 91543983
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 42154879
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane?
The IUPAC name of 3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane (CID 143523159) is 3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane is C=C/C=C(\C=C(/C)OC)c1cc2oc(=O)c(Cc3cccc(N)c3)c(C)c2cc1Cl.CC.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane?
The InChIKey is VMFHFVIHUVUAMM-OEOUSWTASA-N. The full InChI is InChI=1S/C25H24ClNO3.C2H6/c1-5-7-18(10-15(2)29-4)22-14-24-20(13-23(22)26)16(3)21(25(28)30-24)12-17-8-6-9-19(27)11-17;1-2/h5-11,13-14H,1,12,27H2,2-4H3;1-2H3/b15-10+,18-7+;.
What are the key properties of 3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane?
3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane has a molecular weight of 451.99 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane is sourced from PubChem (CID 143523159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).