(E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one

C26H18ClN5O3 — CID 135415195

IUPAC(E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccc3ccc(Cl)cc3n2)cc1)c1cc(-c2nn[nH]n2)ccc1O
InChIInChI=1S/C26H18ClN5O3/c27-19-7-4-17-5-8-20(28-23(17)14-19)15-35-21-9-1-16(2-10-21)3-11-24(33)22-13-18(6-12-25(22)34)26-29-31-32-30-26/h1-14,34H,15H2,(H,29,30,31,32)/b11-3+
InChIKeyPQQBUGBOBWUDPV-QDEBKDIKSA-N
MW483.92 g/mol
LogP5.25
Rot. Bonds7

About (E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one

(E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one (PubChem CID 135415195) has the molecular formula C26H18ClN5O3 and a molecular weight of 483.92 g/mol. Its IUPAC name is (E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one
PubChem CID135415195
Molecular FormulaC26H18ClN5O3
Molecular Weight483.92 g/mol
Exact Mass483.11
IUPAC Name(E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccc3ccc(Cl)cc3n2)cc1)c1cc(-c2nn[nH]n2)ccc1O
InChIInChI=1S/C26H18ClN5O3/c27-19-7-4-17-5-8-20(28-23(17)14-19)15-35-21-9-1-16(2-10-21)3-11-24(33)22-13-18(6-12-25(22)34)26-29-31-32-30-26/h1-14,34H,15H2,(H,29,30,31,32)/b11-3+
InChIKeyPQQBUGBOBWUDPV-QDEBKDIKSA-N
XLogP5.25
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 54238934
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
2-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline
CID 10293984
2-[[4-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 59117233
3-(4-chlorophenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 54161094
2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808901
(E)-3-(4-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 75539269
sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate
CID 131720458
5-[4-[(3-chlorophenyl)methoxy]phenyl]-2H-tetrazole
CID 10613243
2-[[3-[1-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808918
2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 15157915
2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide
CID 70422381

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one (CID 135415195) is (E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccc3ccc(Cl)cc3n2)cc1)c1cc(-c2nn[nH]n2)ccc1O.
What is the InChIKey of (E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one?
The InChIKey is PQQBUGBOBWUDPV-QDEBKDIKSA-N. The full InChI is InChI=1S/C26H18ClN5O3/c27-19-7-4-17-5-8-20(28-23(17)14-19)15-35-21-9-1-16(2-10-21)3-11-24(33)22-13-18(6-12-25(22)34)26-29-31-32-30-26/h1-14,34H,15H2,(H,29,30,31,32)/b11-3+.
What are the key properties of (E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one?
(E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one has a molecular weight of 483.92 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 135415195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).