(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid

C30H30N2O4 — CID 66803330

IUPAC(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(OCCCOC)c1
InChIInChI=1S/C30H30N2O4/c1-3-27(23-6-4-7-26(19-23)36-17-5-16-35-2)30(24-13-14-28-25(18-24)20-31-32-28)22-11-8-21(9-12-22)10-15-29(33)34/h4,6-15,18-20H,3,5,16-17H2,1-2H3,(H,31,32)(H,33,34)/b15-10+,30-27+
InChIKeyVGKFBNHJAXDCHW-YGIOWPMDSA-N
MW482.58 g/mol
LogP6.45
Rot. Bonds11

About (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66803330) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66803330
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(OCCCOC)c1
InChIInChI=1S/C30H30N2O4/c1-3-27(23-6-4-7-26(19-23)36-17-5-16-35-2)30(24-13-14-28-25(18-24)20-31-32-28)22-11-8-21(9-12-22)10-15-29(33)34/h4,6-15,18-20H,3,5,16-17H2,1-2H3,(H,31,32)(H,33,34)/b15-10+,30-27+
InChIKeyVGKFBNHJAXDCHW-YGIOWPMDSA-N
XLogP6.45
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793350
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66803308
3-[4-[2-[3-(4-fluorophenoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802507
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyrimidin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802922
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
(E)-3-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802597
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66806613
3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802336
3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802814
3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802322

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 66803330) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(OCCCOC)c1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is VGKFBNHJAXDCHW-YGIOWPMDSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-3-27(23-6-4-7-26(19-23)36-17-5-16-35-2)30(24-13-14-28-25(18-24)20-31-32-28)22-11-8-21(9-12-22)10-15-29(33)34/h4,6-15,18-20H,3,5,16-17H2,1-2H3,(H,31,32)(H,33,34)/b15-10+,30-27+.
What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 482.58 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66803330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).