8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide

C30H48ClNO5 — CID 91560794

IUPAC8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide
SMILESCC(CCCCCC(=O)NCC1CC1)CC1C(O)CC(O)C1C(C)CCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C30H48ClNO5/c1-20(7-4-3-5-10-29(36)32-18-22-12-13-22)15-26-27(34)17-28(35)30(26)21(2)11-14-24(33)19-37-25-9-6-8-23(31)16-25/h6,8-9,16,20-22,24,26-28,30,33-35H,3-5,7,10-15,17-19H2,1-2H3,(H,32,36)
InChIKeyMXZXILWXZXGGLN-UHFFFAOYSA-N
MW538.17 g/mol
LogP5.36
Rot. Bonds17

About 8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide

8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide (PubChem CID 91560794) has the molecular formula C30H48ClNO5 and a molecular weight of 538.17 g/mol. Its IUPAC name is 8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide.

Molecular Properties

Compound Name8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide
PubChem CID91560794
Molecular FormulaC30H48ClNO5
Molecular Weight538.17 g/mol
Exact Mass537.32
IUPAC Name8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide
SMILESCC(CCCCCC(=O)NCC1CC1)CC1C(O)CC(O)C1C(C)CCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C30H48ClNO5/c1-20(7-4-3-5-10-29(36)32-18-22-12-13-22)15-26-27(34)17-28(35)30(26)21(2)11-14-24(33)19-37-25-9-6-8-23(31)16-25/h6,8-9,16,20-22,24,26-28,30,33-35H,3-5,7,10-15,17-19H2,1-2H3,(H,32,36)
InChIKeyMXZXILWXZXGGLN-UHFFFAOYSA-N
XLogP5.36
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.17
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide with MolForge

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Related Compounds

7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)heptanamide
CID 58090963
6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid
CID 57072215
1-(3-chlorophenoxy)undecan-2-ol
CID 105084879
N-(cyclopropylmethyl)-7-[2-[(3R)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopenten-1-yl]heptanamide
CID 58090977
1-(3-chlorophenoxy)pentan-2-ol
CID 105083098
(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6438715
(Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 95170523
[2-(nitrooxymethyl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 11215483
[4-(nitrooxymethyl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 11786661
1-(3-chlorophenoxy)-3-[(4-ethylcyclohexyl)amino]propan-2-ol
CID 60970986
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate
CID 146531073
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 59938277

Frequently Asked Questions

What is the IUPAC name of 8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide?
The IUPAC name of 8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide (CID 91560794) is 8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide.
What is the SMILES notation for 8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide?
The canonical SMILES for 8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide is CC(CCCCCC(=O)NCC1CC1)CC1C(O)CC(O)C1C(C)CCC(O)COc1cccc(Cl)c1.
What is the InChIKey of 8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide?
The InChIKey is MXZXILWXZXGGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48ClNO5/c1-20(7-4-3-5-10-29(36)32-18-22-12-13-22)15-26-27(34)17-28(35)30(26)21(2)11-14-24(33)19-37-25-9-6-8-23(31)16-25/h6,8-9,16,20-22,24,26-28,30,33-35H,3-5,7,10-15,17-19H2,1-2H3,(H,32,36).
What are the key properties of 8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide?
8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide has a molecular weight of 538.17 g/mol, XLogP of 5.36, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[6-(3-chlorophenoxy)-5-hydroxyhexan-2-yl]-3,5-dihydroxycyclopentyl]-N-(cyclopropylmethyl)-7-methyloctanamide is sourced from PubChem (CID 91560794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).