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

C42H63NO4 — CID 10699393

IUPACdocosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(-c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIInChI=1S/C42H63NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-46-41(44)36-28-26-35(27-29-36)39-33-37-30-31-38(43(5-2)6-3)34-40(37)47-42(39)45/h26-31,33-34H,4-25,32H2,1-3H3
InChIKeyYGWFJHDBKZGSIC-UHFFFAOYSA-N
MW645.97 g/mol
LogP12.28
Rot. Bonds26

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

docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate (PubChem CID 10699393) has the molecular formula C42H63NO4 and a molecular weight of 645.97 g/mol. Its IUPAC name is docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate.

Molecular Properties

Compound Namedocosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
PubChem CID10699393
Molecular FormulaC42H63NO4
Molecular Weight645.97 g/mol
Exact Mass645.48
IUPAC Namedocosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(-c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIInChI=1S/C42H63NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-46-41(44)36-28-26-35(27-29-36)39-33-37-30-31-38(43(5-2)6-3)34-40(37)47-42(39)45/h26-31,33-34H,4-25,32H2,1-3H3
InChIKeyYGWFJHDBKZGSIC-UHFFFAOYSA-N
XLogP12.28
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.97
LogP ≤ 512.28
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'}

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Related Compounds

heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10650819
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 docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate?
The IUPAC name of docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate (CID 10699393) is docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate.
What is the SMILES notation for docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate?
The canonical SMILES for docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(-c2cc3ccc(N(CC)CC)cc3oc2=O)cc1.
What is the InChIKey of docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate?
The InChIKey is YGWFJHDBKZGSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-46-41(44)36-28-26-35(27-29-36)39-33-37-30-31-38(43(5-2)6-3)34-40(37)47-42(39)45/h26-31,33-34H,4-25,32H2,1-3H3.
What are the key properties of docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate?
docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate has a molecular weight of 645.97 g/mol, XLogP of 12.28, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate is sourced from PubChem (CID 10699393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).