4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid

C27H31NO4 — CID 11546547

IUPAC4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
SMILESCCc1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N(CC)CC
InChIInChI=1S/C27H31NO4/c1-4-19-17-23(11-13-25(19)28(5-2)6-3)24-18-22(12-14-26(24)32-16-15-29)20-7-9-21(10-8-20)27(30)31/h7-14,17-18,29H,4-6,15-16H2,1-3H3,(H,30,31)
InChIKeyMNICNAPNYMWMBN-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.50
Rot. Bonds10

About 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid

4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid (PubChem CID 11546547) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
PubChem CID11546547
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
SMILESCCc1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N(CC)CC
InChIInChI=1S/C27H31NO4/c1-4-19-17-23(11-13-25(19)28(5-2)6-3)24-18-22(12-14-26(24)32-16-15-29)20-7-9-21(10-8-20)27(30)31/h7-14,17-18,29H,4-6,15-16H2,1-3H3,(H,30,31)
InChIKeyMNICNAPNYMWMBN-UHFFFAOYSA-N
XLogP5.50
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11605566
[4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66671789
4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
CID 11569657
[4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66672412
ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate
CID 87099923
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
CID 122385640
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11683987
4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11699199
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid (CID 11546547) is 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid is CCc1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N(CC)CC.
What is the InChIKey of 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
The InChIKey is MNICNAPNYMWMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-4-19-17-23(11-13-25(19)28(5-2)6-3)24-18-22(12-14-26(24)32-16-15-29)20-7-9-21(10-8-20)27(30)31/h7-14,17-18,29H,4-6,15-16H2,1-3H3,(H,30,31).
What are the key properties of 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid has a molecular weight of 433.55 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid is sourced from PubChem (CID 11546547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).