1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one

C38H46O5 — CID 163098453

IUPAC1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one
SMILESCCc1cc(O)cc2ccc(COc3cc(CCC(=O)CC(O)CCCCCCCc4ccccc4)ccc3OC)cc12
InChIInChI=1S/C38H46O5/c1-3-31-24-35(41)25-32-19-16-30(22-36(31)32)27-43-38-23-29(18-21-37(38)42-2)17-20-34(40)26-33(39)15-11-6-4-5-8-12-28-13-9-7-10-14-28/h7,9-10,13-14,16,18-19,21-25,33,39,41H,3-6,8,11-12,15,17,20,26-27H2,1-2H3
InChIKeyBCOYFKZNSZQMLX-UHFFFAOYSA-N
MW582.78 g/mol
LogP8.53
Rot. Bonds18

About 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one

1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one (PubChem CID 163098453) has the molecular formula C38H46O5 and a molecular weight of 582.78 g/mol. Its IUPAC name is 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one.

Molecular Properties

Compound Name1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one
PubChem CID163098453
Molecular FormulaC38H46O5
Molecular Weight582.78 g/mol
Exact Mass582.33
IUPAC Name1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one
SMILESCCc1cc(O)cc2ccc(COc3cc(CCC(=O)CC(O)CCCCCCCc4ccccc4)ccc3OC)cc12
InChIInChI=1S/C38H46O5/c1-3-31-24-35(41)25-32-19-16-30(22-36(31)32)27-43-38-23-29(18-21-37(38)42-2)17-20-34(40)26-33(39)15-11-6-4-5-8-12-28-13-9-7-10-14-28/h7,9-10,13-14,16,18-19,21-25,33,39,41H,3-6,8,11-12,15,17,20,26-27H2,1-2H3
InChIKeyBCOYFKZNSZQMLX-UHFFFAOYSA-N
XLogP8.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one
CID 162959059
1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine
CID 163083685
(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one
CID 163102221
(5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one
CID 162834669
5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one
CID 163096577
(5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one
CID 162826866
5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one
CID 163100795
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
CID 162887606
(5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one
CID 162896568
(5S)-5-hydroxy-6-[(1S,6R)-3-hydroxy-4-(3-hydroxypropyl)-6-(4-phenylbutyl)cyclohexa-2,4-dien-1-yl]-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]hexan-3-one
CID 162961485
5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[3-hydroxy-6-(4-phenylbutyl)-4-(propylaminomethyl)cyclohexa-2,4-dien-1-yl]hexan-3-one
CID 162837075
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one?
The IUPAC name of 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one (CID 163098453) is 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one.
What is the SMILES notation for 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one?
The canonical SMILES for 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one is CCc1cc(O)cc2ccc(COc3cc(CCC(=O)CC(O)CCCCCCCc4ccccc4)ccc3OC)cc12.
What is the InChIKey of 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one?
The InChIKey is BCOYFKZNSZQMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O5/c1-3-31-24-35(41)25-32-19-16-30(22-36(31)32)27-43-38-23-29(18-21-37(38)42-2)17-20-34(40)26-33(39)15-11-6-4-5-8-12-28-13-9-7-10-14-28/h7,9-10,13-14,16,18-19,21-25,33,39,41H,3-6,8,11-12,15,17,20,26-27H2,1-2H3.
What are the key properties of 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one?
1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one has a molecular weight of 582.78 g/mol, XLogP of 8.53, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one is sourced from PubChem (CID 163098453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).