2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid

C25H32O5 — CID 15106532

IUPAC2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid
SMILESCCCCCCCOc1ccc(COc2cccc3c2CC(CC(=O)O)C3O)cc1
InChIInChI=1S/C25H32O5/c1-2-3-4-5-6-14-29-20-12-10-18(11-13-20)17-30-23-9-7-8-21-22(23)15-19(25(21)28)16-24(26)27/h7-13,19,25,28H,2-6,14-17H2,1H3,(H,26,27)
InChIKeyPQGJQTNTTUVMPM-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.30
Rot. Bonds12

About 2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid

2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid (PubChem CID 15106532) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid
PubChem CID15106532
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid
SMILESCCCCCCCOc1ccc(COc2cccc3c2CC(CC(=O)O)C3O)cc1
InChIInChI=1S/C25H32O5/c1-2-3-4-5-6-14-29-20-12-10-18(11-13-20)17-30-23-9-7-8-21-22(23)15-19(25(21)28)16-24(26)27/h7-13,19,25,28H,2-6,14-17H2,1H3,(H,26,27)
InChIKeyPQGJQTNTTUVMPM-UHFFFAOYSA-N
XLogP5.30
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
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(4-nonoxyphenyl)methyl carbamate
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4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid
CID 102089422
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CID 58627192
2-[2-[(4-octoxyphenyl)methoxy]phenyl]ethanol
CID 139712721
6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070004
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
N'-(4-butoxybenzoyl)-2-phenylmethoxybenzohydrazide
CID 4938160
2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid
CID 18951573

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid (CID 15106532) is 2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid is CCCCCCCOc1ccc(COc2cccc3c2CC(CC(=O)O)C3O)cc1.
What is the InChIKey of 2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid?
The InChIKey is PQGJQTNTTUVMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-2-3-4-5-6-14-29-20-12-10-18(11-13-20)17-30-23-9-7-8-21-22(23)15-19(25(21)28)16-24(26)27/h7-13,19,25,28H,2-6,14-17H2,1H3,(H,26,27).
What are the key properties of 2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid?
2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid has a molecular weight of 412.53 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-heptoxyphenyl)methoxy]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetic acid is sourced from PubChem (CID 15106532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).