dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate

C32H44N2O4 — CID 10792084

IUPACdodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate
SMILESCCCCCCCCCCCCOC(=O)Nc1ccc(-c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIInChI=1S/C32H44N2O4/c1-4-7-8-9-10-11-12-13-14-15-22-37-32(36)33-27-19-16-25(17-20-27)29-23-26-18-21-28(34(5-2)6-3)24-30(26)38-31(29)35/h16-21,23-24H,4-15,22H2,1-3H3,(H,33,36)
InChIKeyNCEVKLZWSZIYOW-UHFFFAOYSA-N
MW520.71 g/mol
LogP8.78
Rot. Bonds16

About dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate

dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate (PubChem CID 10792084) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate.

Molecular Properties

Compound Namedodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate
PubChem CID10792084
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Namedodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate
SMILESCCCCCCCCCCCCOC(=O)Nc1ccc(-c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIInChI=1S/C32H44N2O4/c1-4-7-8-9-10-11-12-13-14-15-22-37-32(36)33-27-19-16-25(17-20-27)29-23-26-18-21-28(34(5-2)6-3)24-30(26)38-31(29)35/h16-21,23-24H,4-15,22H2,1-3H3,(H,33,36)
InChIKeyNCEVKLZWSZIYOW-UHFFFAOYSA-N
XLogP8.78
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 58.78
H-Bond Donors ≤ 51
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

docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10699393
heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10650819
7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
CID 142382157
4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
7-(diethylamino)-2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 2968471
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid
CID 164531686
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
CID 143982034
7-(diethylamino)-3-pyridin-3-ylchromen-2-one
CID 89474400

Frequently Asked Questions

What is the IUPAC name of dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate?
The IUPAC name of dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate (CID 10792084) is dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate.
What is the SMILES notation for dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate?
The canonical SMILES for dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate is CCCCCCCCCCCCOC(=O)Nc1ccc(-c2cc3ccc(N(CC)CC)cc3oc2=O)cc1.
What is the InChIKey of dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate?
The InChIKey is NCEVKLZWSZIYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-4-7-8-9-10-11-12-13-14-15-22-37-32(36)33-27-19-16-25(17-20-27)29-23-26-18-21-28(34(5-2)6-3)24-30(26)38-31(29)35/h16-21,23-24H,4-15,22H2,1-3H3,(H,33,36).
What are the key properties of dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate?
dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate has a molecular weight of 520.71 g/mol, XLogP of 8.78, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl N-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]carbamate is sourced from PubChem (CID 10792084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).