(3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one

C25H35NO2 — CID 21137847

IUPAC(3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one
SMILESCCCCCCCCCNC1Oc2ccccc2C=C1/C=C/C(C)=C/C(C)=O
InChIInChI=1S/C25H35NO2/c1-4-5-6-7-8-9-12-17-26-25-23(16-15-20(2)18-21(3)27)19-22-13-10-11-14-24(22)28-25/h10-11,13-16,18-19,25-26H,4-9,12,17H2,1-3H3/b16-15+,20-18+
InChIKeyHIGZSGVAGYGEPL-OCEQPANSSA-N
MW381.56 g/mol
LogP6.22
Rot. Bonds12

About (3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one

(3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one (PubChem CID 21137847) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is (3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one
PubChem CID21137847
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name(3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one
SMILESCCCCCCCCCNC1Oc2ccccc2C=C1/C=C/C(C)=C/C(C)=O
InChIInChI=1S/C25H35NO2/c1-4-5-6-7-8-9-12-17-26-25-23(16-15-20(2)18-21(3)27)19-22-13-10-11-14-24(22)28-25/h10-11,13-16,18-19,25-26H,4-9,12,17H2,1-3H3/b16-15+,20-18+
InChIKeyHIGZSGVAGYGEPL-OCEQPANSSA-N
XLogP6.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 72957807
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2-undecyl-2H-chromene-3-carbaldehyde
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3-[(E)-prop-1-enyl]-2H-chromen-2-ol
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3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
(2R)-2-methyl-2H-chromene-3-carbaldehyde
CID 907604
3-(octylamino)-1-phenylbut-2-en-1-one
CID 68524139
3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid
CID 174438649
acetic acid;N-methyloctan-1-amine;triphenylphosphane
CID 174886544

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one (CID 21137847) is (3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one is CCCCCCCCCNC1Oc2ccccc2C=C1/C=C/C(C)=C/C(C)=O.
What is the InChIKey of (3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one?
The InChIKey is HIGZSGVAGYGEPL-OCEQPANSSA-N. The full InChI is InChI=1S/C25H35NO2/c1-4-5-6-7-8-9-12-17-26-25-23(16-15-20(2)18-21(3)27)19-22-13-10-11-14-24(22)28-25/h10-11,13-16,18-19,25-26H,4-9,12,17H2,1-3H3/b16-15+,20-18+.
What are the key properties of (3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one?
(3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one has a molecular weight of 381.56 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one is sourced from PubChem (CID 21137847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).