1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one

C62H64O6 — CID 20754102

IUPAC1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one
SMILESC#CC#CC#COc1c(-c2ccc(OCc3ccccc3)cc2C(=O)CCCCCC)ccc2c(OCCCCCC)c(-c3ccc(OCc4ccccc4)cc3C(=O)CCCCCC)ccc12
InChIInChI=1S/C62H64O6/c1-5-9-13-23-31-59(63)57-43-49(67-45-47-27-19-17-20-28-47)33-35-51(57)53-37-39-56-55(61(53)65-41-25-15-11-7-3)40-38-54(62(56)66-42-26-16-12-8-4)52-36-34-50(68-46-48-29-21-18-22-30-48)44-58(52)60(64)32-24-14-10-6-2/h3,17-22,27-30,33-40,43-44H,5-6,8-10,12-14,16,23-24,26,31-32,42,45-46H2,1-2,4H3
InChIKeyQCWLBYPXQVLCNK-UHFFFAOYSA-N
MW905.19 g/mol
LogP15.57
Rot. Bonds27

About 1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one

1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one (PubChem CID 20754102) has the molecular formula C62H64O6 and a molecular weight of 905.19 g/mol. Its IUPAC name is 1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one.

Molecular Properties

Compound Name1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one
PubChem CID20754102
Molecular FormulaC62H64O6
Molecular Weight905.19 g/mol
Exact Mass904.47
IUPAC Name1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one
SMILESC#CC#CC#COc1c(-c2ccc(OCc3ccccc3)cc2C(=O)CCCCCC)ccc2c(OCCCCCC)c(-c3ccc(OCc4ccccc4)cc3C(=O)CCCCCC)ccc12
InChIInChI=1S/C62H64O6/c1-5-9-13-23-31-59(63)57-43-49(67-45-47-27-19-17-20-28-47)33-35-51(57)53-37-39-56-55(61(53)65-41-25-15-11-7-3)40-38-54(62(56)66-42-26-16-12-8-4)52-36-34-50(68-46-48-29-21-18-22-30-48)44-58(52)60(64)32-24-14-10-6-2/h3,17-22,27-30,33-40,43-44H,5-6,8-10,12-14,16,23-24,26,31-32,42,45-46H2,1-2,4H3
InChIKeyQCWLBYPXQVLCNK-UHFFFAOYSA-N
XLogP15.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.19
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate
CID 141184811
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
CID 86036913
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
1-[2-(6-methylnaphthalen-2-yl)-6-phenylmethoxynaphthalen-1-yl]heptan-1-one
CID 142921011
1-(4-hexoxy-2-hydroxyphenyl)-2-phenylethanone
CID 4534112
4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139718526
30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
CID 59194257
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
5-dodecoxy-2-phenylbenzoic acid
CID 23289015

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one?
The IUPAC name of 1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one (CID 20754102) is 1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one.
What is the SMILES notation for 1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one?
The canonical SMILES for 1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one is C#CC#CC#COc1c(-c2ccc(OCc3ccccc3)cc2C(=O)CCCCCC)ccc2c(OCCCCCC)c(-c3ccc(OCc4ccccc4)cc3C(=O)CCCCCC)ccc12.
What is the InChIKey of 1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one?
The InChIKey is QCWLBYPXQVLCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64O6/c1-5-9-13-23-31-59(63)57-43-49(67-45-47-27-19-17-20-28-47)33-35-51(57)53-37-39-56-55(61(53)65-41-25-15-11-7-3)40-38-54(62(56)66-42-26-16-12-8-4)52-36-34-50(68-46-48-29-21-18-22-30-48)44-58(52)60(64)32-24-14-10-6-2/h3,17-22,27-30,33-40,43-44H,5-6,8-10,12-14,16,23-24,26,31-32,42,45-46H2,1-2,4H3.
What are the key properties of 1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one?
1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one has a molecular weight of 905.19 g/mol, XLogP of 15.57, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one is sourced from PubChem (CID 20754102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).