6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid

C37H34O5 — CID 87992844

IUPAC6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid
SMILESCOc1ccc(C(O)(c2ccc(OC)c(CCCCCC(=O)O)c2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C37H34O5/c1-41-30-18-15-28(16-19-30)37(40,29-17-22-33(42-2)27(23-29)7-4-3-5-10-34(38)39)32-21-14-26-12-11-24-8-6-9-25-13-20-31(32)36(26)35(24)25/h6,8-9,11-23,40H,3-5,7,10H2,1-2H3,(H,38,39)
InChIKeyANZYEGBAHRVEFI-UHFFFAOYSA-N
MW558.67 g/mol
LogP8.07
Rot. Bonds11

About 6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid

6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid (PubChem CID 87992844) has the molecular formula C37H34O5 and a molecular weight of 558.67 g/mol. Its IUPAC name is 6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid.

Molecular Properties

Compound Name6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid
PubChem CID87992844
Molecular FormulaC37H34O5
Molecular Weight558.67 g/mol
Exact Mass558.24
IUPAC Name6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid
SMILESCOc1ccc(C(O)(c2ccc(OC)c(CCCCCC(=O)O)c2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C37H34O5/c1-41-30-18-15-28(16-19-30)37(40,29-17-22-33(42-2)27(23-29)7-4-3-5-10-34(38)39)32-21-14-26-12-11-24-8-6-9-25-13-20-31(32)36(26)35(24)25/h6,8-9,11-23,40H,3-5,7,10H2,1-2H3,(H,38,39)
InChIKeyANZYEGBAHRVEFI-UHFFFAOYSA-N
XLogP8.07
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-6-[5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanamide
CID 25178239
6-[5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methoxyphenyl]-N-nonylhexanamide
CID 25178444
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
4-pyren-1-ylbutanoic acid
CID 158173508
(2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate
CID 25178846
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
(Z)-18-pyren-1-yloctadec-9-enoic acid
CID 141412763
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
(2,5-dihydroxypyrrol-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate
CID 91397811
13-perylen-3-yltridecanoic acid
CID 71347967
5-(7-methoxynaphthalen-1-yl)pentanamide
CID 67627444

Frequently Asked Questions

What is the IUPAC name of 6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid?
The IUPAC name of 6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid (CID 87992844) is 6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid.
What is the SMILES notation for 6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid?
The canonical SMILES for 6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid is COc1ccc(C(O)(c2ccc(OC)c(CCCCCC(=O)O)c2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid?
The InChIKey is ANZYEGBAHRVEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34O5/c1-41-30-18-15-28(16-19-30)37(40,29-17-22-33(42-2)27(23-29)7-4-3-5-10-34(38)39)32-21-14-26-12-11-24-8-6-9-25-13-20-31(32)36(26)35(24)25/h6,8-9,11-23,40H,3-5,7,10H2,1-2H3,(H,38,39).
What are the key properties of 6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid?
6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid has a molecular weight of 558.67 g/mol, XLogP of 8.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[hydroxy-(4-methoxyphenyl)-pyren-1-ylmethyl]-2-methoxyphenyl]hexanoic acid is sourced from PubChem (CID 87992844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).