3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid

C24H32N2O5 — CID 162436670

IUPAC3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid
SMILESCCN(CC)c1ccc2c(CC(C)C)c(/C=C/C(=O)NC(C)CC(=O)O)c(=O)oc2c1
InChIInChI=1S/C24H32N2O5/c1-6-26(7-2)17-8-9-18-20(12-15(3)4)19(24(30)31-21(18)14-17)10-11-22(27)25-16(5)13-23(28)29/h8-11,14-16H,6-7,12-13H2,1-5H3,(H,25,27)(H,28,29)/b11-10+
InChIKeyOSPPCWUTRUQFLZ-ZHACJKMWSA-N
MW428.53 g/mol
LogP3.83
Rot. Bonds10

About 3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid

3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid (PubChem CID 162436670) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid
PubChem CID162436670
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid
SMILESCCN(CC)c1ccc2c(CC(C)C)c(/C=C/C(=O)NC(C)CC(=O)O)c(=O)oc2c1
InChIInChI=1S/C24H32N2O5/c1-6-26(7-2)17-8-9-18-20(12-15(3)4)19(24(30)31-21(18)14-17)10-11-22(27)25-16(5)13-23(28)29/h8-11,14-16H,6-7,12-13H2,1-5H3,(H,25,27)(H,28,29)/b11-10+
InChIKeyOSPPCWUTRUQFLZ-ZHACJKMWSA-N
XLogP3.83
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 155705083
7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one
CID 123988591
4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 139179786
2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid
CID 102585000
7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one
CID 163232830
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
7-(diethylamino)-4-propan-2-yl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]chromen-2-one
CID 163232820
1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
CID 155169454
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
3-bromo-4-chloro-7-(diethylamino)chromen-2-one
CID 648878

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid (CID 162436670) is 3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid is CCN(CC)c1ccc2c(CC(C)C)c(/C=C/C(=O)NC(C)CC(=O)O)c(=O)oc2c1.
What is the InChIKey of 3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid?
The InChIKey is OSPPCWUTRUQFLZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-6-26(7-2)17-8-9-18-20(12-15(3)4)19(24(30)31-21(18)14-17)10-11-22(27)25-16(5)13-23(28)29/h8-11,14-16H,6-7,12-13H2,1-5H3,(H,25,27)(H,28,29)/b11-10+.
What are the key properties of 3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid?
3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid has a molecular weight of 428.53 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 162436670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).