(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide

C23H24ClN5O3 — CID 24590742

IUPAC(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc(Cl)c1OC(C)C
InChIInChI=1S/C23H24ClN5O3/c1-14(2)32-22-19(24)11-15(12-20(22)31-3)7-10-21(30)25-17-6-4-5-16(13-17)23-26-27-28-29(23)18-8-9-18/h4-7,10-14,18H,8-9H2,1-3H3,(H,25,30)/b10-7+
InChIKeyXYXHESODLGSBQR-JXMROGBWSA-N
MW453.93 g/mol
LogP4.78
Rot. Bonds8

About (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide

(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide (PubChem CID 24590742) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
PubChem CID24590742
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc(Cl)c1OC(C)C
InChIInChI=1S/C23H24ClN5O3/c1-14(2)32-22-19(24)11-15(12-20(22)31-3)7-10-21(30)25-17-6-4-5-16(13-17)23-26-27-28-29(23)18-8-9-18/h4-7,10-14,18H,8-9H2,1-3H3,(H,25,30)/b10-7+
InChIKeyXYXHESODLGSBQR-JXMROGBWSA-N
XLogP4.78
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 46568454
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590755
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090
(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 24673578
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
CID 46468968
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
CID 24684308
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 26709773
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 46417635
(E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24608608
2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide
CID 74513680
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methylpentanamide
CID 30047811
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590744

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide (CID 24590742) is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc(Cl)c1OC(C)C.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
The InChIKey is XYXHESODLGSBQR-JXMROGBWSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-14(2)32-22-19(24)11-15(12-20(22)31-3)7-10-21(30)25-17-6-4-5-16(13-17)23-26-27-28-29(23)18-8-9-18/h4-7,10-14,18H,8-9H2,1-3H3,(H,25,30)/b10-7+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 453.93 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 24590742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).