(E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid

C25H25NO3 — CID 56946806

IUPAC(E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)[nH]c1cc(O)c(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C25H25NO3/c27-23-10-22-19(18-3-1-14(2-4-24(28)29)8-21(18)26-22)9-20(23)25-11-15-5-16(12-25)7-17(6-15)13-25/h1-4,8-10,15-17,26-27H,5-7,11-13H2,(H,28,29)/b4-2+
InChIKeyBHPDTXAVYQJVBR-DUXPYHPUSA-N
MW387.48 g/mol
LogP5.59
Rot. Bonds3

About (E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid

(E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid (PubChem CID 56946806) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid
PubChem CID56946806
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name(E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)[nH]c1cc(O)c(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C25H25NO3/c27-23-10-22-19(18-3-1-14(2-4-24(28)29)8-21(18)26-22)9-20(23)25-11-15-5-16(12-25)7-17(6-15)13-25/h1-4,8-10,15-17,26-27H,5-7,11-13H2,(H,28,29)/b4-2+
InChIKeyBHPDTXAVYQJVBR-DUXPYHPUSA-N
XLogP5.59
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 74064216
3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 74064217
5-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]-3-methylpenta-2,4-dienoic acid
CID 73431429
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid
CID 56946697
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid
CID 164941172
(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
(E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid
CID 25023779
3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid
CID 68585599
(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid
CID 10179244
(E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid
CID 25023777
3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid
CID 137154008
(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 134482664

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid (CID 56946806) is (E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(c1)[nH]c1cc(O)c(C34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of (E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid?
The InChIKey is BHPDTXAVYQJVBR-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H25NO3/c27-23-10-22-19(18-3-1-14(2-4-24(28)29)8-21(18)26-22)9-20(23)25-11-15-5-16(12-25)7-17(6-15)13-25/h1-4,8-10,15-17,26-27H,5-7,11-13H2,(H,28,29)/b4-2+.
What are the key properties of (E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid?
(E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid has a molecular weight of 387.48 g/mol, XLogP of 5.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(1-adamantyl)-7-hydroxy-9H-carbazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 56946806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).