(2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate

C27H20ClNO4 — CID 126204444

IUPAC(2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate
SMILESC[C@H](C(=O)Oc1ccccc1Cl)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C27H20ClNO4/c1-14(27(32)33-20-13-7-6-12-19(20)28)29-25(30)23-21-15-8-2-3-9-16(15)22(24(23)26(29)31)18-11-5-4-10-17(18)21/h2-14,21-24H,1H3/t14-,21?,22?,23+,24+/m1/s1
InChIKeyABQAKVBTSGERTN-XUZFRFRFSA-N
MW457.91 g/mol
LogP4.53
Rot. Bonds3

About (2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate

(2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate (PubChem CID 126204444) has the molecular formula C27H20ClNO4 and a molecular weight of 457.91 g/mol. Its IUPAC name is (2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate.

Molecular Properties

Compound Name(2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate
PubChem CID126204444
Molecular FormulaC27H20ClNO4
Molecular Weight457.91 g/mol
Exact Mass457.11
IUPAC Name(2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate
SMILESC[C@H](C(=O)Oc1ccccc1Cl)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C27H20ClNO4/c1-14(27(32)33-20-13-7-6-12-19(20)28)29-25(30)23-21-15-8-2-3-9-16(15)22(24(23)26(29)31)18-11-5-4-10-17(18)21/h2-14,21-24H,1H3/t14-,21?,22?,23+,24+/m1/s1
InChIKeyABQAKVBTSGERTN-XUZFRFRFSA-N
XLogP4.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate?
The IUPAC name of (2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate (CID 126204444) is (2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate.
What is the SMILES notation for (2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate?
The canonical SMILES for (2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate is C[C@H](C(=O)Oc1ccccc1Cl)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate?
The InChIKey is ABQAKVBTSGERTN-XUZFRFRFSA-N. The full InChI is InChI=1S/C27H20ClNO4/c1-14(27(32)33-20-13-7-6-12-19(20)28)29-25(30)23-21-15-8-2-3-9-16(15)22(24(23)26(29)31)18-11-5-4-10-17(18)21/h2-14,21-24H,1H3/t14-,21?,22?,23+,24+/m1/s1.
What are the key properties of (2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate?
(2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate has a molecular weight of 457.91 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) (2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoate is sourced from PubChem (CID 126204444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).