2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid

C74H74O12 — CID 177473897

IUPAC2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid
SMILESCCCCOc1c(OCc2ccccc2)cc2ccccc2c1-c1c(OCCCC)c(OCC(=O)O)c(-c2c(OCC(=O)O)c(OCCCC)c(-c3c(OCCCC)c(OCc4ccccc4)cc4ccccc34)c3ccccc23)c2ccccc12
InChIInChI=1S/C74H74O12/c1-5-9-39-79-69-59(83-45-49-27-15-13-16-28-49)43-51-31-19-21-33-53(51)63(69)65-55-35-23-25-37-57(55)67(73(85-47-61(75)76)71(65)81-41-11-7-3)68-58-38-26-24-36-56(58)66(72(82-42-12-8-4)74(68)86-48-62(77)78)64-54-34-22-20-32-52(54)44-60(70(64)80-40-10-6-2)84-46-50-29-17-14-18-30-50/h13-38,43-44H,5-12,39-42,45-48H2,1-4H3,(H,75,76)(H,77,78)
InChIKeyCGWYOTQTVVEBNJ-UHFFFAOYSA-N
MW1155.39 g/mol
LogP18.10
Rot. Bonds31

About 2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid

2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid (PubChem CID 177473897) has the molecular formula C74H74O12 and a molecular weight of 1155.39 g/mol. Its IUPAC name is 2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid
PubChem CID177473897
Molecular FormulaC74H74O12
Molecular Weight1155.39 g/mol
Exact Mass1154.52
IUPAC Name2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid
SMILESCCCCOc1c(OCc2ccccc2)cc2ccccc2c1-c1c(OCCCC)c(OCC(=O)O)c(-c2c(OCC(=O)O)c(OCCCC)c(-c3c(OCCCC)c(OCc4ccccc4)cc4ccccc34)c3ccccc23)c2ccccc12
InChIInChI=1S/C74H74O12/c1-5-9-39-79-69-59(83-45-49-27-15-13-16-28-49)43-51-31-19-21-33-53(51)63(69)65-55-35-23-25-37-57(55)67(73(85-47-61(75)76)71(65)81-41-11-7-3)68-58-38-26-24-36-56(58)66(72(82-42-12-8-4)74(68)86-48-62(77)78)64-54-34-22-20-32-52(54)44-60(70(64)80-40-10-6-2)84-46-50-29-17-14-18-30-50/h13-38,43-44H,5-12,39-42,45-48H2,1-4H3,(H,75,76)(H,77,78)
InChIKeyCGWYOTQTVVEBNJ-UHFFFAOYSA-N
XLogP18.10
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.39
LogP ≤ 518.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-[4-[4-[2,3-dimethoxy-4-(2-methoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-1-[4-[4-[4-[4-[4-[4-[2,3-dimethoxy-4-(2-methoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2-hydroxy-3-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-ol
CID 101274377
2-methoxy-1-(2-methoxynaphthalen-1-yl)-3-phenylmethoxynaphthalene
CID 172829442
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid
CID 169262013
1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione
CID 101100958
5-pentyl-2,3-bis(phenylmethoxy)benzoic acid
CID 118026037
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol
CID 122402646
2-[5-[10-(carboxymethoxy)phenanthren-4-yl]phenanthren-9-yl]oxyacetic acid
CID 176819824
3-methoxy-1-phenylmethoxynaphthalene-2-carboxylic acid
CID 54035812
2-[3-[2-(carboxymethoxy)phenanthren-3-yl]phenanthren-2-yl]oxyacetic acid
CID 176819800

Frequently Asked Questions

What is the IUPAC name of 2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid?
The IUPAC name of 2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid (CID 177473897) is 2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid is CCCCOc1c(OCc2ccccc2)cc2ccccc2c1-c1c(OCCCC)c(OCC(=O)O)c(-c2c(OCC(=O)O)c(OCCCC)c(-c3c(OCCCC)c(OCc4ccccc4)cc4ccccc34)c3ccccc23)c2ccccc12.
What is the InChIKey of 2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid?
The InChIKey is CGWYOTQTVVEBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H74O12/c1-5-9-39-79-69-59(83-45-49-27-15-13-16-28-49)43-51-31-19-21-33-53(51)63(69)65-55-35-23-25-37-57(55)67(73(85-47-61(75)76)71(65)81-41-11-7-3)68-58-38-26-24-36-56(58)66(72(82-42-12-8-4)74(68)86-48-62(77)78)64-54-34-22-20-32-52(54)44-60(70(64)80-40-10-6-2)84-46-50-29-17-14-18-30-50/h13-38,43-44H,5-12,39-42,45-48H2,1-4H3,(H,75,76)(H,77,78).
What are the key properties of 2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid?
2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid has a molecular weight of 1155.39 g/mol, XLogP of 18.10, 31 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 177473897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).