heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate

C37H53NO4 — CID 10650819

IUPACheptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1ccc(-c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIInChI=1S/C37H53NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-41-36(39)31-23-21-30(22-24-31)34-28-32-25-26-33(38(5-2)6-3)29-35(32)42-37(34)40/h21-26,28-29H,4-20,27H2,1-3H3
InChIKeyLJUNROYZOFQPPF-UHFFFAOYSA-N
MW575.83 g/mol
LogP10.33
Rot. Bonds21

About heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate

heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate (PubChem CID 10650819) has the molecular formula C37H53NO4 and a molecular weight of 575.83 g/mol. Its IUPAC name is heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate.

Molecular Properties

Compound Nameheptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
PubChem CID10650819
Molecular FormulaC37H53NO4
Molecular Weight575.83 g/mol
Exact Mass575.40
IUPAC Nameheptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1ccc(-c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIInChI=1S/C37H53NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-41-36(39)31-23-21-30(22-24-31)34-28-32-25-26-33(38(5-2)6-3)29-35(32)42-37(34)40/h21-26,28-29H,4-20,27H2,1-3H3
InChIKeyLJUNROYZOFQPPF-UHFFFAOYSA-N
XLogP10.33
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.83
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10699393
dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate
CID 10792084
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
CID 142382157
4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid
CID 164531686
[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
CID 143982034
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
7-(diethylamino)-3-(3-methylphenyl)chromen-2-one
CID 87585315

Frequently Asked Questions

What is the IUPAC name of heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate?
The IUPAC name of heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate (CID 10650819) is heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate.
What is the SMILES notation for heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate?
The canonical SMILES for heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate is CCCCCCCCCCCCCCCCCOC(=O)c1ccc(-c2cc3ccc(N(CC)CC)cc3oc2=O)cc1.
What is the InChIKey of heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate?
The InChIKey is LJUNROYZOFQPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-41-36(39)31-23-21-30(22-24-31)34-28-32-25-26-33(38(5-2)6-3)29-35(32)42-37(34)40/h21-26,28-29H,4-20,27H2,1-3H3.
What are the key properties of heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate?
heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate has a molecular weight of 575.83 g/mol, XLogP of 10.33, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate is sourced from PubChem (CID 10650819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).