6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide

C29H41F2NO3 — CID 123493948

IUPAC6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
SMILESCC1CC=c2ccc(C(=O)NCCOCC3CC3)c(OC(F)F)c2=CC1CCCC1CCCCC1
InChIInChI=1S/C29H41F2NO3/c1-20-10-13-23-14-15-25(28(33)32-16-17-34-19-22-11-12-22)27(35-29(30)31)26(23)18-24(20)9-5-8-21-6-3-2-4-7-21/h13-15,18,20-22,24,29H,2-12,16-17,19H2,1H3,(H,32,33)
InChIKeyOUPZDXBEHUGUKS-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.41
Rot. Bonds12

About 6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide

6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide (PubChem CID 123493948) has the molecular formula C29H41F2NO3 and a molecular weight of 489.65 g/mol. Its IUPAC name is 6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
PubChem CID123493948
Molecular FormulaC29H41F2NO3
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
SMILESCC1CC=c2ccc(C(=O)NCCOCC3CC3)c(OC(F)F)c2=CC1CCCC1CCCCC1
InChIInChI=1S/C29H41F2NO3/c1-20-10-13-23-14-15-25(28(33)32-16-17-34-19-22-11-12-22)27(35-29(30)31)26(23)18-24(20)9-5-8-21-6-3-2-4-7-21/h13-15,18,20-22,24,29H,2-12,16-17,19H2,1H3,(H,32,33)
InChIKeyOUPZDXBEHUGUKS-UHFFFAOYSA-N
XLogP5.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
The IUPAC name of 6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide (CID 123493948) is 6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide.
What is the SMILES notation for 6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
The canonical SMILES for 6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide is CC1CC=c2ccc(C(=O)NCCOCC3CC3)c(OC(F)F)c2=CC1CCCC1CCCCC1.
What is the InChIKey of 6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
The InChIKey is OUPZDXBEHUGUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F2NO3/c1-20-10-13-23-14-15-25(28(33)32-16-17-34-19-22-11-12-22)27(35-29(30)31)26(23)18-24(20)9-5-8-21-6-3-2-4-7-21/h13-15,18,20-22,24,29H,2-12,16-17,19H2,1H3,(H,32,33).
What are the key properties of 6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclohexylpropyl)-N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-7-methyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide is sourced from PubChem (CID 123493948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).