4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde

C19H19NO3 — CID 143579263

IUPAC4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde
SMILESC=C/C(C)=C\C=C(/CC)Nc1c(C=O)c(=O)oc2ccccc12
InChIInChI=1S/C19H19NO3/c1-4-13(3)10-11-14(5-2)20-18-15-8-6-7-9-17(15)23-19(22)16(18)12-21/h4,6-12,20H,1,5H2,2-3H3/b13-10-,14-11+
InChIKeyZMFYDYXGUFSSAM-FXYWYECCSA-N
MW309.37 g/mol
LogP4.44
Rot. Bonds6

About 4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde

4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde (PubChem CID 143579263) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde
PubChem CID143579263
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde
SMILESC=C/C(C)=C\C=C(/CC)Nc1c(C=O)c(=O)oc2ccccc12
InChIInChI=1S/C19H19NO3/c1-4-13(3)10-11-14(5-2)20-18-15-8-6-7-9-17(15)23-19(22)16(18)12-21/h4,6-12,20H,1,5H2,2-3H3/b13-10-,14-11+
InChIKeyZMFYDYXGUFSSAM-FXYWYECCSA-N
XLogP4.44
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(ethylamino)-2-oxochromene-4-carbaldehyde
CID 141363714
3-ethenyl-4-phenylchromen-2-one
CID 24787269
2-oxo-4-(4-phenyldiazenylanilino)chromene-3-carbaldehyde
CID 155979981
N-(4-hydroxy-2-oxochromen-3-yl)prop-2-enamide
CID 91937747
4-azido-2-oxochromene-3-carbaldehyde
CID 15046363
1-[4-(methylamino)-2-oxochromen-3-yl]-3-propylurea
CID 6471719
(4-methyl-2-oxochromen-3-yl) propanoate
CID 155490260
3-ethylsulfanyl-4-hydroxychromen-2-one
CID 86081050
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-propan-2-ylurea
CID 6471934
3,4-diethylchromen-2-one
CID 11680028
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
CID 50762055

Frequently Asked Questions

What is the IUPAC name of 4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde?
The IUPAC name of 4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde (CID 143579263) is 4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde.
What is the SMILES notation for 4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde?
The canonical SMILES for 4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde is C=C/C(C)=C\C=C(/CC)Nc1c(C=O)c(=O)oc2ccccc12.
What is the InChIKey of 4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde?
The InChIKey is ZMFYDYXGUFSSAM-FXYWYECCSA-N. The full InChI is InChI=1S/C19H19NO3/c1-4-13(3)10-11-14(5-2)20-18-15-8-6-7-9-17(15)23-19(22)16(18)12-21/h4,6-12,20H,1,5H2,2-3H3/b13-10-,14-11+.
What are the key properties of 4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde?
4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde has a molecular weight of 309.37 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E,5Z)-6-methylocta-3,5,7-trien-3-yl]amino]-2-oxochromene-3-carbaldehyde is sourced from PubChem (CID 143579263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).