2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid

C32H22O6 — CID 176819783

IUPAC2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid
SMILESO=C(O)COc1ccc2c(ccc3ccccc32)c1-c1c(OCC(=O)O)ccc2c1ccc1ccccc12
InChIInChI=1S/C32H22O6/c33-29(34)17-37-27-15-13-23-21-7-3-1-5-19(21)9-11-25(23)31(27)32-26-12-10-20-6-2-4-8-22(20)24(26)14-16-28(32)38-18-30(35)36/h1-16H,17-18H2,(H,33,34)(H,35,36)
InChIKeyYTQBSHSPFYYYNU-UHFFFAOYSA-N
MW502.52 g/mol
LogP6.89
Rot. Bonds7

About 2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid

2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid (PubChem CID 176819783) has the molecular formula C32H22O6 and a molecular weight of 502.52 g/mol. Its IUPAC name is 2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid
PubChem CID176819783
Molecular FormulaC32H22O6
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid
SMILESO=C(O)COc1ccc2c(ccc3ccccc32)c1-c1c(OCC(=O)O)ccc2c1ccc1ccccc12
InChIInChI=1S/C32H22O6/c33-29(34)17-37-27-15-13-23-21-7-3-1-5-19(21)9-11-25(23)31(27)32-26-12-10-20-6-2-4-8-22(20)24(26)14-16-28(32)38-18-30(35)36/h1-16H,17-18H2,(H,33,34)(H,35,36)
InChIKeyYTQBSHSPFYYYNU-UHFFFAOYSA-N
XLogP6.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethenyl 2-[1-[2-(2-ethenoxy-2-oxoethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate
CID 176819843
prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate
CID 176819786
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
2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride
CID 25112232
2-[3-[2-(carboxymethoxy)phenanthren-3-yl]phenanthren-2-yl]oxyacetic acid
CID 176819800
2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid
CID 122375975
2-[1-[2-(carboxymethoxy)-3-(2-naphthalen-1-ylphenyl)naphthalen-1-yl]-6-naphthalen-1-ylnaphthalen-2-yl]oxyacetic acid
CID 142535552
naphthalene;2-phenoxyacetic acid
CID 175275275
[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl] carbonochloridate
CID 143840570
acetic acid;chrysene
CID 175201446
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[7-methyl-1-(7-methylnaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid
CID 175561017

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid (CID 176819783) is 2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid is O=C(O)COc1ccc2c(ccc3ccccc32)c1-c1c(OCC(=O)O)ccc2c1ccc1ccccc12.
What is the InChIKey of 2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid?
The InChIKey is YTQBSHSPFYYYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O6/c33-29(34)17-37-27-15-13-23-21-7-3-1-5-19(21)9-11-25(23)31(27)32-26-12-10-20-6-2-4-8-22(20)24(26)14-16-28(32)38-18-30(35)36/h1-16H,17-18H2,(H,33,34)(H,35,36).
What are the key properties of 2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid?
2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid has a molecular weight of 502.52 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(carboxymethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetic acid is sourced from PubChem (CID 176819783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).