2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid

C34H34O5 — CID 70232773

IUPAC2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid
SMILESC=CCCC(C(=O)O)c1ccc2cc(OC(=O)c3ccc(-c4ccc(OCCCCC)cc4)cc3)ccc2c1
InChIInChI=1S/C34H34O5/c1-3-5-7-21-38-30-18-15-25(16-19-30)24-9-11-26(12-10-24)34(37)39-31-20-17-27-22-29(14-13-28(27)23-31)32(33(35)36)8-6-4-2/h4,9-20,22-23,32H,2-3,5-8,21H2,1H3,(H,35,36)
InChIKeyDJSAEHBCKLCXFW-UHFFFAOYSA-N
MW522.64 g/mol
LogP8.43
Rot. Bonds13

About 2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid

2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid (PubChem CID 70232773) has the molecular formula C34H34O5 and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid.

Molecular Properties

Compound Name2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid
PubChem CID70232773
Molecular FormulaC34H34O5
Molecular Weight522.64 g/mol
Exact Mass522.24
IUPAC Name2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid
SMILESC=CCCC(C(=O)O)c1ccc2cc(OC(=O)c3ccc(-c4ccc(OCCCCC)cc4)cc3)ccc2c1
InChIInChI=1S/C34H34O5/c1-3-5-7-21-38-30-18-15-25(16-19-30)24-9-11-26(12-10-24)34(37)39-31-20-17-27-22-29(14-13-28(27)23-31)32(33(35)36)8-6-4-2/h4,9-20,22-23,32H,2-3,5-8,21H2,1H3,(H,35,36)
InChIKeyDJSAEHBCKLCXFW-UHFFFAOYSA-N
XLogP8.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[6-[1-oxo-1-[6-[2-[6-[4-(4-undecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]propan-2-yl]naphthalen-2-yl] 4-(4-undecoxyphenyl)benzoate
CID 102214516
[6-[1-[6-[2-[6-[4-(4-dodecoxyphenyl)benzoyl]oxynaphthalen-2-yl]propanoylsulfanyl]hexylsulfanyl]-1-oxopropan-2-yl]naphthalen-2-yl] 4-(4-dodecoxyphenyl)benzoate
CID 102214513
[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550
[6-[(2S)-1-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid?
The IUPAC name of 2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid (CID 70232773) is 2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid.
What is the SMILES notation for 2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid?
The canonical SMILES for 2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid is C=CCCC(C(=O)O)c1ccc2cc(OC(=O)c3ccc(-c4ccc(OCCCCC)cc4)cc3)ccc2c1.
What is the InChIKey of 2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid?
The InChIKey is DJSAEHBCKLCXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O5/c1-3-5-7-21-38-30-18-15-25(16-19-30)24-9-11-26(12-10-24)34(37)39-31-20-17-27-22-29(14-13-28(27)23-31)32(33(35)36)8-6-4-2/h4,9-20,22-23,32H,2-3,5-8,21H2,1H3,(H,35,36).
What are the key properties of 2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid?
2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid has a molecular weight of 522.64 g/mol, XLogP of 8.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-pentoxyphenyl)benzoyl]oxynaphthalen-2-yl]hex-5-enoic acid is sourced from PubChem (CID 70232773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).