octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate

C40H50O6 — CID 141401301

IUPACoctyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2cc(OC(C)Oc3ccc4cc(C(=O)OCCCCCCCC)ccc4c3)ccc2c1
InChIInChI=1S/C40H50O6/c1-4-6-8-10-12-14-24-43-39(41)35-18-16-33-28-37(22-20-31(33)26-35)45-30(3)46-38-23-21-32-27-36(19-17-34(32)29-38)40(42)44-25-15-13-11-9-7-5-2/h16-23,26-30H,4-15,24-25H2,1-3H3
InChIKeyUNUUCOYPSDNRSP-UHFFFAOYSA-N
MW626.83 g/mol
LogP10.83
Rot. Bonds20

About octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate

octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate (PubChem CID 141401301) has the molecular formula C40H50O6 and a molecular weight of 626.83 g/mol. Its IUPAC name is octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameoctyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
PubChem CID141401301
Molecular FormulaC40H50O6
Molecular Weight626.83 g/mol
Exact Mass626.36
IUPAC Nameoctyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2cc(OC(C)Oc3ccc4cc(C(=O)OCCCCCCCC)ccc4c3)ccc2c1
InChIInChI=1S/C40H50O6/c1-4-6-8-10-12-14-24-43-39(41)35-18-16-33-28-37(22-20-31(33)26-35)45-30(3)46-38-23-21-32-27-36(19-17-34(32)29-38)40(42)44-25-15-13-11-9-7-5-2/h16-23,26-30H,4-15,24-25H2,1-3H3
InChIKeyUNUUCOYPSDNRSP-UHFFFAOYSA-N
XLogP10.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

octyl 6-hydroxynaphthalene-2-carboxylate
CID 54286697
octyl 6-(bromomethyl)naphthalene-2-carboxylate
CID 86195191
icosyl 4-methoxybenzoate
CID 71438594
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate
CID 14793752
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
7-bromoheptyl 4-decoxybenzoate
CID 176548793
hexyl 1H-indole-5-carboxylate
CID 90708672
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305

Frequently Asked Questions

What is the IUPAC name of octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate?
The IUPAC name of octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate (CID 141401301) is octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate.
What is the SMILES notation for octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate?
The canonical SMILES for octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate is CCCCCCCCOC(=O)c1ccc2cc(OC(C)Oc3ccc4cc(C(=O)OCCCCCCCC)ccc4c3)ccc2c1.
What is the InChIKey of octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate?
The InChIKey is UNUUCOYPSDNRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O6/c1-4-6-8-10-12-14-24-43-39(41)35-18-16-33-28-37(22-20-31(33)26-35)45-30(3)46-38-23-21-32-27-36(19-17-34(32)29-38)40(42)44-25-15-13-11-9-7-5-2/h16-23,26-30H,4-15,24-25H2,1-3H3.
What are the key properties of octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate?
octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate has a molecular weight of 626.83 g/mol, XLogP of 10.83, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 141401301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).